USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.361) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -15:sc= 0.6 USER MOD Single : A 3 SER OG : rot 70:sc= 0.553 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 46:sc= 0.469 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.17 F(o=-1.1,f=-0.17) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0279) USER MOD Single : A 24 GLN : amide:sc= -0.349 K(o=-0.35,f=-4.3!) USER MOD Single : A 25 ASN : amide:sc= -0.184 K(o=-0.18,f=-0.77) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0295 USER MOD Single : A 27 HIS : no HD1:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.53 K(o=-0.53,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 32:sc= 0.0373 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0867 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.092 -19.688 -15.965 1.00 0.00 N ATOM 2 CA GLY A 1 -11.226 -19.665 -14.520 1.00 0.00 C ATOM 3 C GLY A 1 -12.672 -19.577 -14.073 1.00 0.00 C ATOM 4 O GLY A 1 -13.321 -20.597 -13.845 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.085 -19.749 -16.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.596 -20.513 -16.347 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.498 -18.818 -16.365 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.774 -20.564 -14.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.673 -18.815 -14.120 1.00 0.00 H new ATOM 8 N SER A 2 -13.177 -18.354 -13.945 1.00 0.00 N ATOM 9 CA SER A 2 -14.553 -18.136 -13.517 1.00 0.00 C ATOM 10 C SER A 2 -14.919 -19.070 -12.367 1.00 0.00 C ATOM 11 O SER A 2 -16.011 -19.635 -12.335 1.00 0.00 O ATOM 12 CB SER A 2 -15.514 -18.351 -14.688 1.00 0.00 C ATOM 13 OG SER A 2 -15.662 -19.729 -14.980 1.00 0.00 O ATOM 0 H SER A 2 -12.653 -17.499 -14.132 1.00 0.00 H new ATOM 0 HA SER A 2 -14.640 -17.107 -13.169 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.486 -17.920 -14.448 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.142 -17.827 -15.569 1.00 0.00 H new ATOM 0 HG SER A 2 -14.946 -20.235 -14.542 1.00 0.00 H new ATOM 19 N SER A 3 -13.995 -19.226 -11.424 1.00 0.00 N ATOM 20 CA SER A 3 -14.217 -20.094 -10.273 1.00 0.00 C ATOM 21 C SER A 3 -13.734 -19.427 -8.988 1.00 0.00 C ATOM 22 O SER A 3 -12.643 -18.859 -8.942 1.00 0.00 O ATOM 23 CB SER A 3 -13.497 -21.429 -10.469 1.00 0.00 C ATOM 24 OG SER A 3 -14.109 -22.193 -11.494 1.00 0.00 O ATOM 0 H SER A 3 -13.086 -18.763 -11.434 1.00 0.00 H new ATOM 0 HA SER A 3 -15.288 -20.276 -10.187 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.452 -21.249 -10.720 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.508 -21.992 -9.536 1.00 0.00 H new ATOM 0 HG SER A 3 -13.946 -21.767 -12.361 1.00 0.00 H new ATOM 30 N GLY A 4 -14.556 -19.499 -7.946 1.00 0.00 N ATOM 31 CA GLY A 4 -14.197 -18.899 -6.675 1.00 0.00 C ATOM 32 C GLY A 4 -15.105 -17.743 -6.302 1.00 0.00 C ATOM 33 O GLY A 4 -15.116 -16.712 -6.975 1.00 0.00 O ATOM 0 H GLY A 4 -15.465 -19.962 -7.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.240 -19.658 -5.894 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.166 -18.547 -6.721 1.00 0.00 H new ATOM 37 N SER A 5 -15.869 -17.916 -5.229 1.00 0.00 N ATOM 38 CA SER A 5 -16.789 -16.880 -4.772 1.00 0.00 C ATOM 39 C SER A 5 -16.106 -15.948 -3.775 1.00 0.00 C ATOM 40 O SER A 5 -16.236 -16.115 -2.563 1.00 0.00 O ATOM 41 CB SER A 5 -18.025 -17.514 -4.130 1.00 0.00 C ATOM 42 OG SER A 5 -18.915 -18.009 -5.115 1.00 0.00 O ATOM 0 H SER A 5 -15.870 -18.762 -4.660 1.00 0.00 H new ATOM 0 HA SER A 5 -17.097 -16.294 -5.638 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.720 -18.326 -3.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.536 -16.776 -3.512 1.00 0.00 H new ATOM 0 HG SER A 5 -19.695 -18.410 -4.679 1.00 0.00 H new ATOM 48 N SER A 6 -15.377 -14.967 -4.297 1.00 0.00 N ATOM 49 CA SER A 6 -14.670 -14.009 -3.455 1.00 0.00 C ATOM 50 C SER A 6 -14.122 -12.854 -4.287 1.00 0.00 C ATOM 51 O SER A 6 -13.654 -13.049 -5.408 1.00 0.00 O ATOM 52 CB SER A 6 -13.527 -14.701 -2.709 1.00 0.00 C ATOM 53 OG SER A 6 -12.519 -15.132 -3.606 1.00 0.00 O ATOM 0 H SER A 6 -15.260 -14.815 -5.299 1.00 0.00 H new ATOM 0 HA SER A 6 -15.379 -13.608 -2.730 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.098 -14.016 -1.978 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.915 -15.556 -2.155 1.00 0.00 H new ATOM 0 HG SER A 6 -11.800 -15.569 -3.104 1.00 0.00 H new ATOM 59 N GLY A 7 -14.185 -11.649 -3.729 1.00 0.00 N ATOM 60 CA GLY A 7 -13.693 -10.479 -4.433 1.00 0.00 C ATOM 61 C GLY A 7 -12.199 -10.538 -4.681 1.00 0.00 C ATOM 62 O GLY A 7 -11.671 -11.572 -5.091 1.00 0.00 O ATOM 0 H GLY A 7 -14.568 -11.462 -2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.213 -10.387 -5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.927 -9.585 -3.855 1.00 0.00 H new ATOM 66 N SER A 8 -11.515 -9.425 -4.435 1.00 0.00 N ATOM 67 CA SER A 8 -10.073 -9.352 -4.639 1.00 0.00 C ATOM 68 C SER A 8 -9.325 -9.947 -3.450 1.00 0.00 C ATOM 69 O SER A 8 -8.992 -9.243 -2.497 1.00 0.00 O ATOM 70 CB SER A 8 -9.640 -7.901 -4.855 1.00 0.00 C ATOM 71 OG SER A 8 -10.092 -7.071 -3.799 1.00 0.00 O ATOM 0 H SER A 8 -11.937 -8.561 -4.094 1.00 0.00 H new ATOM 0 HA SER A 8 -9.827 -9.933 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.553 -7.849 -4.923 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.037 -7.537 -5.803 1.00 0.00 H new ATOM 0 HG SER A 8 -9.905 -7.504 -2.940 1.00 0.00 H new ATOM 77 N GLY A 9 -9.063 -11.249 -3.514 1.00 0.00 N ATOM 78 CA GLY A 9 -8.357 -11.917 -2.436 1.00 0.00 C ATOM 79 C GLY A 9 -7.129 -11.151 -1.985 1.00 0.00 C ATOM 80 O GLY A 9 -6.923 -10.945 -0.790 1.00 0.00 O ATOM 0 H GLY A 9 -9.327 -11.853 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.032 -12.047 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.060 -12.914 -2.763 1.00 0.00 H new ATOM 84 N GLU A 10 -6.311 -10.730 -2.945 1.00 0.00 N ATOM 85 CA GLU A 10 -5.095 -9.985 -2.638 1.00 0.00 C ATOM 86 C GLU A 10 -5.381 -8.488 -2.557 1.00 0.00 C ATOM 87 O GLU A 10 -6.023 -7.918 -3.439 1.00 0.00 O ATOM 88 CB GLU A 10 -4.024 -10.254 -3.697 1.00 0.00 C ATOM 89 CG GLU A 10 -2.604 -10.147 -3.168 1.00 0.00 C ATOM 90 CD GLU A 10 -2.052 -8.738 -3.260 1.00 0.00 C ATOM 91 OE1 GLU A 10 -2.241 -7.964 -2.298 1.00 0.00 O ATOM 92 OE2 GLU A 10 -1.431 -8.410 -4.292 1.00 0.00 O ATOM 0 H GLU A 10 -6.468 -10.892 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.729 -10.321 -1.668 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.175 -11.252 -4.109 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.151 -9.548 -4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.582 -10.475 -2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.959 -10.823 -3.729 1.00 0.00 H new ATOM 99 N LYS A 11 -4.899 -7.856 -1.492 1.00 0.00 N ATOM 100 CA LYS A 11 -5.100 -6.426 -1.294 1.00 0.00 C ATOM 101 C LYS A 11 -4.619 -5.636 -2.507 1.00 0.00 C ATOM 102 O LYS A 11 -3.693 -6.036 -3.211 1.00 0.00 O ATOM 103 CB LYS A 11 -4.361 -5.955 -0.039 1.00 0.00 C ATOM 104 CG LYS A 11 -5.127 -6.207 1.248 1.00 0.00 C ATOM 105 CD LYS A 11 -4.935 -7.631 1.741 1.00 0.00 C ATOM 106 CE LYS A 11 -5.046 -7.716 3.256 1.00 0.00 C ATOM 107 NZ LYS A 11 -3.783 -7.303 3.928 1.00 0.00 N ATOM 0 H LYS A 11 -4.366 -8.313 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.168 -6.249 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.397 -6.461 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.156 -4.888 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.793 -5.508 2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.188 -6.018 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.682 -8.279 1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.958 -7.998 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.863 -7.080 3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.294 -8.737 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.693 -7.803 4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.973 -7.540 3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.800 -6.277 4.098 1.00 0.00 H new ATOM 121 N PRO A 12 -5.261 -4.485 -2.757 1.00 0.00 N ATOM 122 CA PRO A 12 -4.915 -3.613 -3.884 1.00 0.00 C ATOM 123 C PRO A 12 -3.563 -2.932 -3.695 1.00 0.00 C ATOM 124 O PRO A 12 -3.138 -2.134 -4.530 1.00 0.00 O ATOM 125 CB PRO A 12 -6.040 -2.576 -3.889 1.00 0.00 C ATOM 126 CG PRO A 12 -6.534 -2.546 -2.484 1.00 0.00 C ATOM 127 CD PRO A 12 -6.375 -3.945 -1.959 1.00 0.00 C ATOM 0 HA PRO A 12 -4.826 -4.169 -4.817 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.675 -1.598 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.834 -2.856 -4.582 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.963 -1.837 -1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.576 -2.230 -2.444 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.146 -3.951 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.285 -4.530 -2.092 1.00 0.00 H new ATOM 135 N TYR A 13 -2.893 -3.253 -2.594 1.00 0.00 N ATOM 136 CA TYR A 13 -1.591 -2.670 -2.295 1.00 0.00 C ATOM 137 C TYR A 13 -0.580 -3.753 -1.931 1.00 0.00 C ATOM 138 O TYR A 13 -0.622 -4.316 -0.837 1.00 0.00 O ATOM 139 CB TYR A 13 -1.710 -1.662 -1.150 1.00 0.00 C ATOM 140 CG TYR A 13 -2.806 -0.641 -1.354 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.613 0.459 -2.182 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.035 -0.775 -0.720 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.611 1.395 -2.371 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.040 0.155 -0.904 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.823 1.238 -1.730 1.00 0.00 C ATOM 146 OH TYR A 13 -5.820 2.168 -1.916 1.00 0.00 O ATOM 0 H TYR A 13 -3.230 -3.914 -1.894 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.239 -2.154 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.895 -2.201 -0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.759 -1.143 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.666 0.584 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.208 -1.621 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.444 2.245 -3.017 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.990 0.035 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.609 1.910 -1.395 1.00 0.00 H new ATOM 156 N LYS A 14 0.330 -4.038 -2.856 1.00 0.00 N ATOM 157 CA LYS A 14 1.355 -5.052 -2.634 1.00 0.00 C ATOM 158 C LYS A 14 2.693 -4.609 -3.218 1.00 0.00 C ATOM 159 O LYS A 14 2.804 -4.352 -4.417 1.00 0.00 O ATOM 160 CB LYS A 14 0.929 -6.382 -3.260 1.00 0.00 C ATOM 161 CG LYS A 14 2.045 -7.411 -3.320 1.00 0.00 C ATOM 162 CD LYS A 14 1.543 -8.748 -3.838 1.00 0.00 C ATOM 163 CE LYS A 14 2.669 -9.566 -4.452 1.00 0.00 C ATOM 164 NZ LYS A 14 2.178 -10.859 -5.005 1.00 0.00 N ATOM 0 H LYS A 14 0.379 -3.581 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 14 1.473 -5.185 -1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.097 -6.793 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.561 -6.198 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.843 -7.046 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.474 -7.542 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.088 -9.308 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.765 -8.582 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.146 -8.990 -5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.431 -9.760 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.975 -11.387 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.746 -11.420 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.470 -10.674 -5.744 1.00 0.00 H new ATOM 178 N CYS A 15 3.706 -4.524 -2.363 1.00 0.00 N ATOM 179 CA CYS A 15 5.038 -4.114 -2.793 1.00 0.00 C ATOM 180 C CYS A 15 5.527 -4.982 -3.949 1.00 0.00 C ATOM 181 O CYS A 15 5.113 -6.131 -4.094 1.00 0.00 O ATOM 182 CB CYS A 15 6.022 -4.198 -1.625 1.00 0.00 C ATOM 183 SG CYS A 15 7.721 -3.694 -2.047 1.00 0.00 S ATOM 0 H CYS A 15 3.630 -4.734 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 15 4.980 -3.081 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.659 -3.569 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.040 -5.222 -1.252 1.00 0.00 H new ATOM 188 N ASN A 16 6.412 -4.422 -4.768 1.00 0.00 N ATOM 189 CA ASN A 16 6.959 -5.144 -5.911 1.00 0.00 C ATOM 190 C ASN A 16 8.420 -5.514 -5.673 1.00 0.00 C ATOM 191 O ASN A 16 8.930 -6.471 -6.254 1.00 0.00 O ATOM 192 CB ASN A 16 6.834 -4.300 -7.181 1.00 0.00 C ATOM 193 CG ASN A 16 5.401 -3.896 -7.468 1.00 0.00 C ATOM 194 OD1 ASN A 16 4.846 -3.040 -6.618 1.00 0.00 O flip ATOM 195 ND2 ASN A 16 4.800 -4.348 -8.443 1.00 0.00 N flip ATOM 0 H ASN A 16 6.765 -3.471 -4.661 1.00 0.00 H new ATOM 0 HA ASN A 16 6.387 -6.063 -6.036 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.448 -3.405 -7.081 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.227 -4.863 -8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.266 -5.004 -9.070 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.836 -4.067 -8.623 1.00 0.00 H new ATOM 202 N GLU A 17 9.087 -4.747 -4.816 1.00 0.00 N ATOM 203 CA GLU A 17 10.489 -4.994 -4.503 1.00 0.00 C ATOM 204 C GLU A 17 10.665 -6.351 -3.826 1.00 0.00 C ATOM 205 O GLU A 17 11.562 -7.119 -4.175 1.00 0.00 O ATOM 206 CB GLU A 17 11.035 -3.887 -3.598 1.00 0.00 C ATOM 207 CG GLU A 17 12.551 -3.880 -3.491 1.00 0.00 C ATOM 208 CD GLU A 17 13.228 -3.587 -4.816 1.00 0.00 C ATOM 209 OE1 GLU A 17 13.335 -4.513 -5.646 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.650 -2.430 -5.022 1.00 0.00 O ATOM 0 H GLU A 17 8.679 -3.950 -4.327 1.00 0.00 H new ATOM 0 HA GLU A 17 11.048 -4.998 -5.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.702 -2.921 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.609 -4.001 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.856 -3.133 -2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.890 -4.847 -3.120 1.00 0.00 H new ATOM 217 N CYS A 18 9.802 -6.638 -2.858 1.00 0.00 N ATOM 218 CA CYS A 18 9.860 -7.901 -2.131 1.00 0.00 C ATOM 219 C CYS A 18 8.588 -8.714 -2.350 1.00 0.00 C ATOM 220 O CYS A 18 8.637 -9.933 -2.507 1.00 0.00 O ATOM 221 CB CYS A 18 10.064 -7.644 -0.636 1.00 0.00 C ATOM 222 SG CYS A 18 8.787 -6.584 0.116 1.00 0.00 S ATOM 0 H CYS A 18 9.054 -6.013 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 18 10.705 -8.473 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.082 -8.600 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.039 -7.181 -0.487 1.00 0.00 H new ATOM 227 N GLY A 19 7.448 -8.029 -2.360 1.00 0.00 N ATOM 228 CA GLY A 19 6.179 -8.703 -2.560 1.00 0.00 C ATOM 229 C GLY A 19 5.317 -8.700 -1.313 1.00 0.00 C ATOM 230 O GLY A 19 4.356 -9.463 -1.212 1.00 0.00 O ATOM 0 H GLY A 19 7.381 -7.019 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.638 -8.218 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.363 -9.732 -2.868 1.00 0.00 H new ATOM 234 N LYS A 20 5.662 -7.841 -0.360 1.00 0.00 N ATOM 235 CA LYS A 20 4.914 -7.741 0.887 1.00 0.00 C ATOM 236 C LYS A 20 3.557 -7.084 0.657 1.00 0.00 C ATOM 237 O LYS A 20 3.450 -6.097 -0.071 1.00 0.00 O ATOM 238 CB LYS A 20 5.711 -6.942 1.921 1.00 0.00 C ATOM 239 CG LYS A 20 5.421 -7.346 3.357 1.00 0.00 C ATOM 240 CD LYS A 20 6.421 -6.731 4.321 1.00 0.00 C ATOM 241 CE LYS A 20 7.778 -7.411 4.225 1.00 0.00 C ATOM 242 NZ LYS A 20 8.792 -6.752 5.095 1.00 0.00 N ATOM 0 H LYS A 20 6.455 -7.204 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 20 4.749 -8.750 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.776 -7.069 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.489 -5.882 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.413 -7.032 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.451 -8.432 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.529 -5.668 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.043 -6.813 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.680 -8.458 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.121 -7.393 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.728 -7.167 4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.819 -5.733 4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.538 -6.894 6.093 1.00 0.00 H new ATOM 256 N VAL A 21 2.523 -7.637 1.282 1.00 0.00 N ATOM 257 CA VAL A 21 1.173 -7.102 1.148 1.00 0.00 C ATOM 258 C VAL A 21 0.732 -6.395 2.424 1.00 0.00 C ATOM 259 O VAL A 21 1.120 -6.781 3.527 1.00 0.00 O ATOM 260 CB VAL A 21 0.160 -8.213 0.813 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.212 -7.619 0.532 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.645 -9.038 -0.370 1.00 0.00 C ATOM 0 H VAL A 21 2.594 -8.456 1.886 1.00 0.00 H new ATOM 0 HA VAL A 21 1.198 -6.383 0.329 1.00 0.00 H new ATOM 0 HB VAL A 21 0.074 -8.873 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.914 -8.419 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.561 -7.077 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.146 -6.935 -0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.083 -9.818 -0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.762 -8.392 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.604 -9.496 -0.126 1.00 0.00 H new ATOM 272 N PHE A 22 -0.083 -5.357 2.267 1.00 0.00 N ATOM 273 CA PHE A 22 -0.578 -4.594 3.407 1.00 0.00 C ATOM 274 C PHE A 22 -2.081 -4.356 3.292 1.00 0.00 C ATOM 275 O PHE A 22 -2.708 -4.740 2.304 1.00 0.00 O ATOM 276 CB PHE A 22 0.156 -3.255 3.509 1.00 0.00 C ATOM 277 CG PHE A 22 1.646 -3.376 3.370 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.225 -3.587 2.129 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.469 -3.280 4.481 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.596 -3.698 1.997 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.841 -3.390 4.355 1.00 0.00 C ATOM 282 CZ PHE A 22 4.405 -3.601 3.112 1.00 0.00 C ATOM 0 H PHE A 22 -0.415 -5.025 1.361 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.389 -5.174 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.220 -2.584 2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.075 -2.795 4.470 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.597 -3.666 1.254 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.034 -3.117 5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.034 -3.860 1.023 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.472 -3.311 5.228 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.477 -3.690 3.012 1.00 0.00 H new ATOM 292 N THR A 23 -2.653 -3.721 4.310 1.00 0.00 N ATOM 293 CA THR A 23 -4.082 -3.433 4.325 1.00 0.00 C ATOM 294 C THR A 23 -4.369 -2.046 3.761 1.00 0.00 C ATOM 295 O THR A 23 -5.059 -1.907 2.751 1.00 0.00 O ATOM 296 CB THR A 23 -4.659 -3.524 5.750 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.464 -4.843 6.273 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.141 -3.185 5.756 1.00 0.00 C ATOM 0 H THR A 23 -2.149 -3.396 5.135 1.00 0.00 H new ATOM 0 HA THR A 23 -4.562 -4.184 3.698 1.00 0.00 H new ATOM 0 HB THR A 23 -4.135 -2.803 6.378 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.832 -4.893 7.180 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.526 -3.256 6.773 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.284 -2.170 5.384 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.677 -3.885 5.115 1.00 0.00 H new ATOM 306 N GLN A 24 -3.834 -1.022 4.419 1.00 0.00 N ATOM 307 CA GLN A 24 -4.034 0.355 3.982 1.00 0.00 C ATOM 308 C GLN A 24 -2.848 0.841 3.155 1.00 0.00 C ATOM 309 O GLN A 24 -1.720 0.389 3.345 1.00 0.00 O ATOM 310 CB GLN A 24 -4.238 1.271 5.190 1.00 0.00 C ATOM 311 CG GLN A 24 -5.224 0.723 6.209 1.00 0.00 C ATOM 312 CD GLN A 24 -6.663 0.826 5.744 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.966 0.602 4.572 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.559 1.167 6.663 1.00 0.00 N ATOM 0 H GLN A 24 -3.259 -1.120 5.256 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.926 0.386 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.277 1.434 5.678 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.589 2.243 4.843 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.986 -0.321 6.414 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.110 1.266 7.147 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.263 1.343 7.623 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.543 1.252 6.409 1.00 0.00 H new ATOM 323 N ASN A 25 -3.113 1.763 2.236 1.00 0.00 N ATOM 324 CA ASN A 25 -2.068 2.310 1.378 1.00 0.00 C ATOM 325 C ASN A 25 -1.014 3.042 2.204 1.00 0.00 C ATOM 326 O ASN A 25 0.177 2.987 1.899 1.00 0.00 O ATOM 327 CB ASN A 25 -2.673 3.262 0.344 1.00 0.00 C ATOM 328 CG ASN A 25 -3.620 4.268 0.969 1.00 0.00 C ATOM 329 OD1 ASN A 25 -4.813 4.004 1.119 1.00 0.00 O ATOM 330 ND2 ASN A 25 -3.090 5.429 1.337 1.00 0.00 N ATOM 0 H ASN A 25 -4.042 2.147 2.066 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.587 1.480 0.860 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.872 3.792 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.207 2.684 -0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.678 6.146 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.095 5.604 1.193 1.00 0.00 H new ATOM 337 N SER A 26 -1.462 3.727 3.252 1.00 0.00 N ATOM 338 CA SER A 26 -0.559 4.473 4.121 1.00 0.00 C ATOM 339 C SER A 26 0.510 3.556 4.708 1.00 0.00 C ATOM 340 O SER A 26 1.510 4.021 5.255 1.00 0.00 O ATOM 341 CB SER A 26 -1.343 5.148 5.247 1.00 0.00 C ATOM 342 OG SER A 26 -2.396 4.317 5.706 1.00 0.00 O ATOM 0 H SER A 26 -2.445 3.781 3.520 1.00 0.00 H new ATOM 0 HA SER A 26 -0.067 5.239 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.671 5.379 6.074 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.751 6.095 4.893 1.00 0.00 H new ATOM 0 HG SER A 26 -2.881 4.771 6.427 1.00 0.00 H new ATOM 348 N HIS A 27 0.290 2.250 4.591 1.00 0.00 N ATOM 349 CA HIS A 27 1.234 1.267 5.110 1.00 0.00 C ATOM 350 C HIS A 27 2.254 0.878 4.045 1.00 0.00 C ATOM 351 O HIS A 27 3.426 0.649 4.346 1.00 0.00 O ATOM 352 CB HIS A 27 0.490 0.023 5.599 1.00 0.00 C ATOM 353 CG HIS A 27 -0.424 0.288 6.755 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.256 -0.672 7.291 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.634 1.412 7.479 1.00 0.00 C ATOM 356 CE1 HIS A 27 -1.939 -0.149 8.294 1.00 0.00 C ATOM 357 NE2 HIS A 27 -1.579 1.115 8.429 1.00 0.00 N ATOM 0 H HIS A 27 -0.533 1.849 4.142 1.00 0.00 H new ATOM 0 HA HIS A 27 1.765 1.717 5.949 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.091 -0.390 4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.218 -0.735 5.888 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.148 2.366 7.336 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.668 -0.667 8.900 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.944 1.764 9.126 1.00 0.00 H new ATOM 365 N LEU A 28 1.801 0.804 2.798 1.00 0.00 N ATOM 366 CA LEU A 28 2.675 0.442 1.687 1.00 0.00 C ATOM 367 C LEU A 28 3.537 1.627 1.264 1.00 0.00 C ATOM 368 O LEU A 28 4.765 1.572 1.332 1.00 0.00 O ATOM 369 CB LEU A 28 1.845 -0.049 0.499 1.00 0.00 C ATOM 370 CG LEU A 28 2.574 -0.128 -0.842 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.385 -1.411 -0.935 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.583 -0.036 -1.994 1.00 0.00 C ATOM 0 H LEU A 28 0.834 0.990 2.531 1.00 0.00 H new ATOM 0 HA LEU A 28 3.332 -0.361 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.456 -1.039 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.986 0.612 0.384 1.00 0.00 H new ATOM 0 HG LEU A 28 3.260 0.716 -0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.897 -1.449 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.121 -1.435 -0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.720 -2.269 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.120 -0.094 -2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.872 -0.860 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.047 0.911 -1.938 1.00 0.00 H new ATOM 384 N THR A 29 2.885 2.701 0.828 1.00 0.00 N ATOM 385 CA THR A 29 3.592 3.900 0.394 1.00 0.00 C ATOM 386 C THR A 29 4.731 4.242 1.348 1.00 0.00 C ATOM 387 O THR A 29 5.703 4.890 0.962 1.00 0.00 O ATOM 388 CB THR A 29 2.641 5.108 0.296 1.00 0.00 C ATOM 389 OG1 THR A 29 3.332 6.231 -0.262 1.00 0.00 O ATOM 390 CG2 THR A 29 2.087 5.474 1.664 1.00 0.00 C ATOM 0 H THR A 29 1.869 2.765 0.766 1.00 0.00 H new ATOM 0 HA THR A 29 4.000 3.686 -0.594 1.00 0.00 H new ATOM 0 HB THR A 29 1.809 4.835 -0.353 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.720 6.994 -0.322 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.418 6.330 1.569 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.536 4.627 2.072 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.909 5.729 2.333 1.00 0.00 H new ATOM 398 N ASN A 30 4.605 3.801 2.595 1.00 0.00 N ATOM 399 CA ASN A 30 5.625 4.060 3.605 1.00 0.00 C ATOM 400 C ASN A 30 6.627 2.912 3.673 1.00 0.00 C ATOM 401 O ASN A 30 7.792 3.110 4.020 1.00 0.00 O ATOM 402 CB ASN A 30 4.976 4.268 4.975 1.00 0.00 C ATOM 403 CG ASN A 30 5.987 4.239 6.104 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.620 5.249 6.412 1.00 0.00 O ATOM 405 ND2 ASN A 30 6.144 3.077 6.728 1.00 0.00 N ATOM 0 H ASN A 30 3.807 3.262 2.931 1.00 0.00 H new ATOM 0 HA ASN A 30 6.158 4.968 3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.452 5.224 4.984 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.228 3.493 5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.811 2.996 7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.598 2.265 6.439 1.00 0.00 H new ATOM 412 N HIS A 31 6.166 1.710 3.340 1.00 0.00 N ATOM 413 CA HIS A 31 7.021 0.529 3.363 1.00 0.00 C ATOM 414 C HIS A 31 8.206 0.699 2.416 1.00 0.00 C ATOM 415 O HIS A 31 9.345 0.399 2.772 1.00 0.00 O ATOM 416 CB HIS A 31 6.220 -0.715 2.979 1.00 0.00 C ATOM 417 CG HIS A 31 7.075 -1.882 2.592 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.627 -2.748 3.511 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.470 -2.325 1.375 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.326 -3.673 2.878 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.247 -3.439 1.580 1.00 0.00 N ATOM 0 H HIS A 31 5.205 1.529 3.051 1.00 0.00 H new ATOM 0 HA HIS A 31 7.403 0.406 4.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.586 -1.002 3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.558 -0.469 2.149 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.513 -2.685 4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.221 -1.885 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.869 -4.483 3.342 1.00 0.00 H new ATOM 429 N TRP A 32 7.928 1.179 1.209 1.00 0.00 N ATOM 430 CA TRP A 32 8.971 1.387 0.211 1.00 0.00 C ATOM 431 C TRP A 32 10.184 2.074 0.827 1.00 0.00 C ATOM 432 O TRP A 32 11.291 1.996 0.292 1.00 0.00 O ATOM 433 CB TRP A 32 8.432 2.221 -0.953 1.00 0.00 C ATOM 434 CG TRP A 32 7.741 1.403 -2.001 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.571 0.712 -1.862 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.178 1.189 -3.347 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.254 0.082 -3.041 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.224 0.358 -3.968 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.281 1.618 -4.089 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.343 -0.049 -5.294 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.398 1.212 -5.405 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.433 0.386 -5.997 1.00 0.00 C ATOM 0 H TRP A 32 6.990 1.431 0.898 1.00 0.00 H new ATOM 0 HA TRP A 32 9.281 0.412 -0.164 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.736 2.965 -0.566 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.257 2.765 -1.413 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.982 0.667 -0.958 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.430 -0.497 -3.200 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.029 2.256 -3.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.601 -0.686 -5.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.248 1.537 -5.987 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.552 0.087 -7.028 1.00 0.00 H new ATOM 453 N ARG A 33 9.970 2.746 1.953 1.00 0.00 N ATOM 454 CA ARG A 33 11.048 3.448 2.640 1.00 0.00 C ATOM 455 C ARG A 33 12.223 2.512 2.906 1.00 0.00 C ATOM 456 O ARG A 33 13.366 2.825 2.571 1.00 0.00 O ATOM 457 CB ARG A 33 10.542 4.037 3.958 1.00 0.00 C ATOM 458 CG ARG A 33 9.707 5.294 3.784 1.00 0.00 C ATOM 459 CD ARG A 33 9.559 6.052 5.094 1.00 0.00 C ATOM 460 NE ARG A 33 9.089 7.419 4.886 1.00 0.00 N ATOM 461 CZ ARG A 33 9.853 8.393 4.404 1.00 0.00 C ATOM 462 NH1 ARG A 33 11.116 8.152 4.081 1.00 0.00 N ATOM 463 NH2 ARG A 33 9.353 9.612 4.243 1.00 0.00 N ATOM 0 H ARG A 33 9.061 2.819 2.409 1.00 0.00 H new ATOM 0 HA ARG A 33 11.390 4.258 1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.947 3.285 4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.396 4.264 4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.172 5.940 3.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.721 5.027 3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.860 5.523 5.742 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.519 6.073 5.611 1.00 0.00 H new ATOM 0 HE ARG A 33 8.122 7.638 5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.504 7.216 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.700 8.902 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.382 9.801 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.940 10.359 3.873 1.00 0.00 H new ATOM 477 N ILE A 34 11.934 1.365 3.510 1.00 0.00 N ATOM 478 CA ILE A 34 12.967 0.384 3.820 1.00 0.00 C ATOM 479 C ILE A 34 13.669 -0.095 2.554 1.00 0.00 C ATOM 480 O ILE A 34 14.728 -0.720 2.616 1.00 0.00 O ATOM 481 CB ILE A 34 12.383 -0.834 4.561 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.458 -1.627 3.635 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.635 -0.386 5.808 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.420 -3.107 3.942 1.00 0.00 C ATOM 0 H ILE A 34 10.993 1.092 3.795 1.00 0.00 H new ATOM 0 HA ILE A 34 13.689 0.881 4.467 1.00 0.00 H new ATOM 0 HB ILE A 34 13.204 -1.483 4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.449 -1.223 3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.782 -1.486 2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.228 -1.257 6.321 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.319 0.140 6.474 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.821 0.281 5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.745 -3.606 3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.421 -3.526 3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.067 -3.258 4.962 1.00 0.00 H new ATOM 496 N HIS A 35 13.072 0.205 1.404 1.00 0.00 N ATOM 497 CA HIS A 35 13.641 -0.193 0.121 1.00 0.00 C ATOM 498 C HIS A 35 14.477 0.936 -0.476 1.00 0.00 C ATOM 499 O HIS A 35 15.530 0.697 -1.068 1.00 0.00 O ATOM 500 CB HIS A 35 12.531 -0.591 -0.852 1.00 0.00 C ATOM 501 CG HIS A 35 11.916 -1.922 -0.547 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.637 -2.988 -0.052 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.640 -2.356 -0.668 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.831 -4.021 0.117 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.613 -3.664 -0.249 1.00 0.00 N ATOM 0 H HIS A 35 12.195 0.722 1.335 1.00 0.00 H new ATOM 0 HA HIS A 35 14.290 -1.052 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.753 0.172 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.936 -0.610 -1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.636 -2.980 0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.799 -1.781 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.119 -4.992 0.491 1.00 0.00 H new ATOM 513 N THR A 36 14.000 2.167 -0.316 1.00 0.00 N ATOM 514 CA THR A 36 14.701 3.332 -0.840 1.00 0.00 C ATOM 515 C THR A 36 15.769 3.815 0.134 1.00 0.00 C ATOM 516 O THR A 36 15.527 3.916 1.336 1.00 0.00 O ATOM 517 CB THR A 36 13.727 4.489 -1.133 1.00 0.00 C ATOM 518 OG1 THR A 36 12.959 4.790 0.037 1.00 0.00 O ATOM 519 CG2 THR A 36 12.795 4.134 -2.281 1.00 0.00 C ATOM 0 H THR A 36 13.131 2.382 0.172 1.00 0.00 H new ATOM 0 HA THR A 36 15.176 3.023 -1.771 1.00 0.00 H new ATOM 0 HB THR A 36 14.311 5.364 -1.418 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.499 4.618 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.117 4.966 -2.470 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.382 3.934 -3.178 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.218 3.247 -2.020 1.00 0.00 H new ATOM 527 N GLY A 37 16.953 4.114 -0.393 1.00 0.00 N ATOM 528 CA GLY A 37 18.040 4.585 0.445 1.00 0.00 C ATOM 529 C GLY A 37 19.175 3.584 0.539 1.00 0.00 C ATOM 530 O GLY A 37 19.665 3.292 1.629 1.00 0.00 O ATOM 0 H GLY A 37 17.178 4.038 -1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.421 5.525 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.660 4.794 1.445 1.00 0.00 H new ATOM 534 N GLU A 38 19.592 3.055 -0.608 1.00 0.00 N ATOM 535 CA GLU A 38 20.674 2.079 -0.649 1.00 0.00 C ATOM 536 C GLU A 38 21.945 2.700 -1.221 1.00 0.00 C ATOM 537 O GLU A 38 21.892 3.514 -2.144 1.00 0.00 O ATOM 538 CB GLU A 38 20.265 0.866 -1.486 1.00 0.00 C ATOM 539 CG GLU A 38 19.033 0.150 -0.959 1.00 0.00 C ATOM 540 CD GLU A 38 19.372 -0.925 0.056 1.00 0.00 C ATOM 541 OE1 GLU A 38 20.199 -0.655 0.952 1.00 0.00 O ATOM 542 OE2 GLU A 38 18.810 -2.035 -0.047 1.00 0.00 O ATOM 0 H GLU A 38 19.197 3.286 -1.520 1.00 0.00 H new ATOM 0 HA GLU A 38 20.876 1.755 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 38 20.077 1.189 -2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 38 21.097 0.162 -1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.362 0.878 -0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 18.494 -0.300 -1.793 1.00 0.00 H new ATOM 549 N LYS A 39 23.088 2.311 -0.666 1.00 0.00 N ATOM 550 CA LYS A 39 24.374 2.827 -1.120 1.00 0.00 C ATOM 551 C LYS A 39 24.476 2.775 -2.641 1.00 0.00 C ATOM 552 O LYS A 39 24.649 3.794 -3.311 1.00 0.00 O ATOM 553 CB LYS A 39 25.518 2.026 -0.494 1.00 0.00 C ATOM 554 CG LYS A 39 26.738 1.906 -1.391 1.00 0.00 C ATOM 555 CD LYS A 39 27.387 3.259 -1.633 1.00 0.00 C ATOM 556 CE LYS A 39 28.289 3.660 -0.475 1.00 0.00 C ATOM 557 NZ LYS A 39 29.682 3.167 -0.661 1.00 0.00 N ATOM 0 H LYS A 39 23.150 1.640 0.099 1.00 0.00 H new ATOM 0 HA LYS A 39 24.451 3.867 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 39 25.811 2.499 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 39 25.159 1.027 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 39 27.462 1.231 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 39 26.448 1.465 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 39 27.969 3.225 -2.554 1.00 0.00 H new ATOM 0 HD3 LYS A 39 26.614 4.015 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 39 28.298 4.746 -0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 39 27.884 3.262 0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 30.265 3.461 0.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 29.677 2.129 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 30.078 3.567 -1.536 1.00 0.00 H new ATOM 571 N PRO A 40 24.363 1.562 -3.201 1.00 0.00 N ATOM 572 CA PRO A 40 24.437 1.349 -4.650 1.00 0.00 C ATOM 573 C PRO A 40 23.221 1.907 -5.380 1.00 0.00 C ATOM 574 O PRO A 40 22.185 1.248 -5.474 1.00 0.00 O ATOM 575 CB PRO A 40 24.488 -0.175 -4.782 1.00 0.00 C ATOM 576 CG PRO A 40 23.827 -0.685 -3.548 1.00 0.00 C ATOM 577 CD PRO A 40 24.155 0.304 -2.464 1.00 0.00 C ATOM 0 HA PRO A 40 25.293 1.858 -5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.967 -0.512 -5.678 1.00 0.00 H new ATOM 0 HB3 PRO A 40 25.515 -0.532 -4.857 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.749 -0.767 -3.688 1.00 0.00 H new ATOM 0 HG3 PRO A 40 24.192 -1.680 -3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 40 23.344 0.391 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 40 25.046 0.011 -1.909 1.00 0.00 H new ATOM 585 N SER A 41 23.354 3.124 -5.897 1.00 0.00 N ATOM 586 CA SER A 41 22.263 3.772 -6.617 1.00 0.00 C ATOM 587 C SER A 41 21.889 2.978 -7.865 1.00 0.00 C ATOM 588 O SER A 41 20.745 2.555 -8.026 1.00 0.00 O ATOM 589 CB SER A 41 22.657 5.198 -7.005 1.00 0.00 C ATOM 590 OG SER A 41 23.883 5.214 -7.717 1.00 0.00 O ATOM 0 H SER A 41 24.206 3.681 -5.831 1.00 0.00 H new ATOM 0 HA SER A 41 21.396 3.809 -5.958 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.872 5.642 -7.617 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.746 5.811 -6.108 1.00 0.00 H new ATOM 0 HG SER A 41 24.111 6.137 -7.955 1.00 0.00 H new ATOM 596 N GLY A 42 22.864 2.780 -8.747 1.00 0.00 N ATOM 597 CA GLY A 42 22.619 2.038 -9.970 1.00 0.00 C ATOM 598 C GLY A 42 21.727 0.832 -9.748 1.00 0.00 C ATOM 599 O GLY A 42 21.771 0.186 -8.701 1.00 0.00 O ATOM 0 H GLY A 42 23.819 3.120 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.157 2.697 -10.705 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.570 1.710 -10.389 1.00 0.00 H new ATOM 603 N PRO A 43 20.893 0.516 -10.749 1.00 0.00 N ATOM 604 CA PRO A 43 19.970 -0.621 -10.681 1.00 0.00 C ATOM 605 C PRO A 43 20.696 -1.961 -10.731 1.00 0.00 C ATOM 606 O PRO A 43 21.925 -2.011 -10.764 1.00 0.00 O ATOM 607 CB PRO A 43 19.093 -0.441 -11.923 1.00 0.00 C ATOM 608 CG PRO A 43 19.937 0.336 -12.873 1.00 0.00 C ATOM 609 CD PRO A 43 20.787 1.242 -12.026 1.00 0.00 C ATOM 0 HA PRO A 43 19.410 -0.636 -9.746 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.804 -1.403 -12.346 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.173 0.092 -11.684 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.556 -0.327 -13.477 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.320 0.912 -13.562 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.766 1.410 -12.475 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.324 2.220 -11.895 1.00 0.00 H new ATOM 617 N SER A 44 19.927 -3.046 -10.736 1.00 0.00 N ATOM 618 CA SER A 44 20.498 -4.387 -10.779 1.00 0.00 C ATOM 619 C SER A 44 21.597 -4.476 -11.833 1.00 0.00 C ATOM 620 O SER A 44 22.765 -4.694 -11.511 1.00 0.00 O ATOM 621 CB SER A 44 19.408 -5.419 -11.074 1.00 0.00 C ATOM 622 OG SER A 44 18.358 -5.337 -10.125 1.00 0.00 O ATOM 0 H SER A 44 18.908 -3.022 -10.711 1.00 0.00 H new ATOM 0 HA SER A 44 20.936 -4.600 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.011 -5.257 -12.076 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.838 -6.421 -11.060 1.00 0.00 H new ATOM 0 HG SER A 44 17.673 -6.005 -10.336 1.00 0.00 H new ATOM 628 N SER A 45 21.214 -4.306 -13.094 1.00 0.00 N ATOM 629 CA SER A 45 22.165 -4.372 -14.197 1.00 0.00 C ATOM 630 C SER A 45 22.644 -2.976 -14.585 1.00 0.00 C ATOM 631 O SER A 45 21.896 -2.003 -14.493 1.00 0.00 O ATOM 632 CB SER A 45 21.530 -5.060 -15.407 1.00 0.00 C ATOM 633 OG SER A 45 22.463 -5.196 -16.465 1.00 0.00 O ATOM 0 H SER A 45 20.252 -4.122 -13.377 1.00 0.00 H new ATOM 0 HA SER A 45 23.025 -4.955 -13.868 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.159 -6.043 -15.117 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.671 -4.483 -15.748 1.00 0.00 H new ATOM 0 HG SER A 45 22.033 -5.640 -17.225 1.00 0.00 H new ATOM 639 N GLY A 46 23.897 -2.886 -15.021 1.00 0.00 N ATOM 640 CA GLY A 46 24.454 -1.606 -15.417 1.00 0.00 C ATOM 641 C GLY A 46 25.923 -1.701 -15.780 1.00 0.00 C ATOM 642 O GLY A 46 26.291 -2.573 -16.565 1.00 0.00 O ATOM 0 H GLY A 46 24.536 -3.677 -15.107 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.896 -1.219 -16.270 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.329 -0.891 -14.603 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.871 -4.404 -0.075 1.00 0.00 ZN