USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 313 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.49 F(o=-1.7,f=-0.49) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0418 K(o=-0.042,f=-1.5!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.917 F(o=-1.8,f=-0.92) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.1) USER MOD Single : A 36 THR OG1 : rot 48:sc= 0.499 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 170:sc= -0.0304 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.118 -6.828 15.187 1.00 0.00 N ATOM 2 CA GLY A 1 -14.438 -6.439 13.966 1.00 0.00 C ATOM 3 C GLY A 1 -14.182 -4.946 13.895 1.00 0.00 C ATOM 4 O GLY A 1 -13.794 -4.328 14.887 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.270 -7.857 15.187 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.536 -6.564 16.008 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.036 -6.343 15.243 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.489 -6.971 13.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.037 -6.743 13.108 1.00 0.00 H new ATOM 8 N SER A 2 -14.397 -4.365 12.719 1.00 0.00 N ATOM 9 CA SER A 2 -14.182 -2.937 12.521 1.00 0.00 C ATOM 10 C SER A 2 -15.372 -2.302 11.807 1.00 0.00 C ATOM 11 O SER A 2 -16.062 -2.957 11.026 1.00 0.00 O ATOM 12 CB SER A 2 -12.903 -2.699 11.716 1.00 0.00 C ATOM 13 OG SER A 2 -12.348 -1.427 12.006 1.00 0.00 O ATOM 0 H SER A 2 -14.720 -4.862 11.889 1.00 0.00 H new ATOM 0 HA SER A 2 -14.078 -2.471 13.501 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.175 -3.478 11.945 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.121 -2.770 10.650 1.00 0.00 H new ATOM 0 HG SER A 2 -11.531 -1.299 11.481 1.00 0.00 H new ATOM 19 N SER A 3 -15.605 -1.023 12.081 1.00 0.00 N ATOM 20 CA SER A 3 -16.713 -0.299 11.468 1.00 0.00 C ATOM 21 C SER A 3 -16.263 0.404 10.191 1.00 0.00 C ATOM 22 O SER A 3 -15.071 0.617 9.974 1.00 0.00 O ATOM 23 CB SER A 3 -17.287 0.723 12.451 1.00 0.00 C ATOM 24 OG SER A 3 -17.901 0.081 13.555 1.00 0.00 O ATOM 0 H SER A 3 -15.042 -0.466 12.724 1.00 0.00 H new ATOM 0 HA SER A 3 -17.488 -1.021 11.210 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.491 1.379 12.804 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.016 1.353 11.941 1.00 0.00 H new ATOM 0 HG SER A 3 -18.258 0.756 14.169 1.00 0.00 H new ATOM 30 N GLY A 4 -17.227 0.762 9.349 1.00 0.00 N ATOM 31 CA GLY A 4 -16.911 1.436 8.103 1.00 0.00 C ATOM 32 C GLY A 4 -16.740 2.932 8.281 1.00 0.00 C ATOM 33 O GLY A 4 -17.353 3.533 9.163 1.00 0.00 O ATOM 0 H GLY A 4 -18.221 0.597 9.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.995 1.015 7.688 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.705 1.247 7.380 1.00 0.00 H new ATOM 37 N SER A 5 -15.903 3.534 7.442 1.00 0.00 N ATOM 38 CA SER A 5 -15.649 4.968 7.514 1.00 0.00 C ATOM 39 C SER A 5 -16.623 5.738 6.628 1.00 0.00 C ATOM 40 O SER A 5 -16.983 5.284 5.542 1.00 0.00 O ATOM 41 CB SER A 5 -14.210 5.274 7.095 1.00 0.00 C ATOM 42 OG SER A 5 -13.978 6.671 7.049 1.00 0.00 O ATOM 0 H SER A 5 -15.389 3.051 6.705 1.00 0.00 H new ATOM 0 HA SER A 5 -15.795 5.286 8.546 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.517 4.810 7.797 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.012 4.837 6.116 1.00 0.00 H new ATOM 0 HG SER A 5 -13.051 6.840 6.780 1.00 0.00 H new ATOM 48 N SER A 6 -17.047 6.906 7.101 1.00 0.00 N ATOM 49 CA SER A 6 -17.983 7.738 6.354 1.00 0.00 C ATOM 50 C SER A 6 -17.327 9.050 5.934 1.00 0.00 C ATOM 51 O SER A 6 -17.332 10.027 6.681 1.00 0.00 O ATOM 52 CB SER A 6 -19.227 8.024 7.197 1.00 0.00 C ATOM 53 OG SER A 6 -20.177 8.779 6.464 1.00 0.00 O ATOM 0 H SER A 6 -16.757 7.297 7.997 1.00 0.00 H new ATOM 0 HA SER A 6 -18.278 7.195 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.675 7.084 7.520 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.943 8.568 8.098 1.00 0.00 H new ATOM 0 HG SER A 6 -20.963 8.947 7.024 1.00 0.00 H new ATOM 59 N GLY A 7 -16.762 9.063 4.730 1.00 0.00 N ATOM 60 CA GLY A 7 -16.110 10.259 4.230 1.00 0.00 C ATOM 61 C GLY A 7 -16.725 10.757 2.937 1.00 0.00 C ATOM 62 O GLY A 7 -16.741 10.046 1.932 1.00 0.00 O ATOM 0 H GLY A 7 -16.744 8.267 4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.171 11.044 4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.052 10.052 4.069 1.00 0.00 H new ATOM 66 N THR A 8 -17.236 11.985 2.961 1.00 0.00 N ATOM 67 CA THR A 8 -17.858 12.577 1.784 1.00 0.00 C ATOM 68 C THR A 8 -16.811 12.979 0.752 1.00 0.00 C ATOM 69 O THR A 8 -15.624 13.073 1.062 1.00 0.00 O ATOM 70 CB THR A 8 -18.698 13.814 2.154 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.886 14.767 2.848 1.00 0.00 O ATOM 72 CG2 THR A 8 -19.884 13.422 3.023 1.00 0.00 C ATOM 0 H THR A 8 -17.231 12.588 3.783 1.00 0.00 H new ATOM 0 HA THR A 8 -18.512 11.817 1.357 1.00 0.00 H new ATOM 0 HB THR A 8 -19.074 14.260 1.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.427 15.551 3.078 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.463 14.312 3.272 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.516 12.718 2.481 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.525 12.955 3.940 1.00 0.00 H new ATOM 80 N GLY A 9 -17.258 13.215 -0.478 1.00 0.00 N ATOM 81 CA GLY A 9 -16.346 13.605 -1.537 1.00 0.00 C ATOM 82 C GLY A 9 -15.369 12.502 -1.896 1.00 0.00 C ATOM 83 O GLY A 9 -14.328 12.354 -1.257 1.00 0.00 O ATOM 0 H GLY A 9 -18.236 13.143 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.919 13.881 -2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.791 14.491 -1.227 1.00 0.00 H new ATOM 87 N GLU A 10 -15.707 11.725 -2.921 1.00 0.00 N ATOM 88 CA GLU A 10 -14.853 10.629 -3.361 1.00 0.00 C ATOM 89 C GLU A 10 -13.459 11.136 -3.722 1.00 0.00 C ATOM 90 O GLU A 10 -13.312 12.127 -4.437 1.00 0.00 O ATOM 91 CB GLU A 10 -15.476 9.919 -4.565 1.00 0.00 C ATOM 92 CG GLU A 10 -14.976 8.497 -4.760 1.00 0.00 C ATOM 93 CD GLU A 10 -15.992 7.611 -5.453 1.00 0.00 C ATOM 94 OE1 GLU A 10 -17.171 7.627 -5.041 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.609 6.902 -6.407 1.00 0.00 O ATOM 0 H GLU A 10 -16.565 11.835 -3.461 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.762 9.921 -2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.559 9.901 -4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.265 10.496 -5.465 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.057 8.516 -5.346 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.727 8.067 -3.790 1.00 0.00 H new ATOM 102 N LYS A 11 -12.438 10.449 -3.220 1.00 0.00 N ATOM 103 CA LYS A 11 -11.056 10.827 -3.488 1.00 0.00 C ATOM 104 C LYS A 11 -10.541 10.145 -4.752 1.00 0.00 C ATOM 105 O LYS A 11 -10.877 8.999 -5.049 1.00 0.00 O ATOM 106 CB LYS A 11 -10.165 10.460 -2.299 1.00 0.00 C ATOM 107 CG LYS A 11 -10.335 11.383 -1.105 1.00 0.00 C ATOM 108 CD LYS A 11 -11.614 11.080 -0.343 1.00 0.00 C ATOM 109 CE LYS A 11 -11.564 9.706 0.307 1.00 0.00 C ATOM 110 NZ LYS A 11 -12.577 9.568 1.390 1.00 0.00 N ATOM 0 H LYS A 11 -12.542 9.627 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.024 11.906 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.386 9.438 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.123 10.479 -2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.479 11.278 -0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.349 12.419 -1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.771 11.840 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.464 11.131 -1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.734 8.940 -0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.569 9.534 0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.511 8.618 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.399 10.283 2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.529 9.707 0.995 1.00 0.00 H new ATOM 124 N PRO A 12 -9.704 10.865 -5.514 1.00 0.00 N ATOM 125 CA PRO A 12 -9.123 10.349 -6.757 1.00 0.00 C ATOM 126 C PRO A 12 -8.101 9.246 -6.505 1.00 0.00 C ATOM 127 O PRO A 12 -7.798 8.451 -7.395 1.00 0.00 O ATOM 128 CB PRO A 12 -8.445 11.577 -7.369 1.00 0.00 C ATOM 129 CG PRO A 12 -8.148 12.463 -6.209 1.00 0.00 C ATOM 130 CD PRO A 12 -9.260 12.238 -5.221 1.00 0.00 C ATOM 0 HA PRO A 12 -9.876 9.896 -7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.534 11.302 -7.901 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.097 12.072 -8.088 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.181 12.220 -5.770 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.105 13.508 -6.517 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.910 12.337 -4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.067 12.958 -5.354 1.00 0.00 H new ATOM 138 N TYR A 13 -7.572 9.203 -5.287 1.00 0.00 N ATOM 139 CA TYR A 13 -6.582 8.198 -4.918 1.00 0.00 C ATOM 140 C TYR A 13 -7.256 6.948 -4.360 1.00 0.00 C ATOM 141 O TYR A 13 -7.714 6.933 -3.217 1.00 0.00 O ATOM 142 CB TYR A 13 -5.606 8.768 -3.888 1.00 0.00 C ATOM 143 CG TYR A 13 -5.058 10.128 -4.260 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.897 10.249 -5.013 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.702 11.291 -3.857 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.393 11.489 -5.355 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.206 12.535 -4.195 1.00 0.00 C ATOM 148 CZ TYR A 13 -4.051 12.629 -4.944 1.00 0.00 C ATOM 149 OH TYR A 13 -3.553 13.867 -5.281 1.00 0.00 O ATOM 0 H TYR A 13 -7.812 9.853 -4.538 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.031 7.921 -5.816 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.109 8.840 -2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.776 8.073 -3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.379 9.358 -5.337 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.606 11.221 -3.270 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.489 11.565 -5.941 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.720 13.429 -3.875 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.136 14.565 -4.915 1.00 0.00 H new ATOM 159 N LYS A 14 -7.313 5.901 -5.175 1.00 0.00 N ATOM 160 CA LYS A 14 -7.928 4.644 -4.765 1.00 0.00 C ATOM 161 C LYS A 14 -7.061 3.456 -5.171 1.00 0.00 C ATOM 162 O LYS A 14 -6.682 3.320 -6.334 1.00 0.00 O ATOM 163 CB LYS A 14 -9.321 4.508 -5.385 1.00 0.00 C ATOM 164 CG LYS A 14 -9.860 3.088 -5.363 1.00 0.00 C ATOM 165 CD LYS A 14 -11.380 3.069 -5.353 1.00 0.00 C ATOM 166 CE LYS A 14 -11.919 1.650 -5.272 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.880 0.965 -6.594 1.00 0.00 N ATOM 0 H LYS A 14 -6.940 5.898 -6.125 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.019 4.650 -3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.013 5.159 -4.850 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.286 4.859 -6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.494 2.545 -6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.483 2.568 -4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.747 3.647 -4.505 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.757 3.552 -6.255 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.334 1.080 -4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.945 1.672 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.256 0.000 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.459 1.495 -7.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.898 0.921 -6.933 1.00 0.00 H new ATOM 181 N CYS A 15 -6.753 2.597 -4.204 1.00 0.00 N ATOM 182 CA CYS A 15 -5.932 1.420 -4.460 1.00 0.00 C ATOM 183 C CYS A 15 -6.717 0.369 -5.240 1.00 0.00 C ATOM 184 O CYS A 15 -7.800 -0.043 -4.829 1.00 0.00 O ATOM 185 CB CYS A 15 -5.432 0.825 -3.142 1.00 0.00 C ATOM 186 SG CYS A 15 -4.304 -0.591 -3.347 1.00 0.00 S ATOM 0 H CYS A 15 -7.060 2.695 -3.236 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.076 1.728 -5.060 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.922 1.603 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.291 0.509 -2.549 1.00 0.00 H new ATOM 191 N ASN A 16 -6.161 -0.060 -6.369 1.00 0.00 N ATOM 192 CA ASN A 16 -6.808 -1.062 -7.207 1.00 0.00 C ATOM 193 C ASN A 16 -6.456 -2.471 -6.740 1.00 0.00 C ATOM 194 O ASN A 16 -7.092 -3.445 -7.141 1.00 0.00 O ATOM 195 CB ASN A 16 -6.394 -0.879 -8.669 1.00 0.00 C ATOM 196 CG ASN A 16 -4.980 -0.351 -8.807 1.00 0.00 C ATOM 197 OD1 ASN A 16 -4.016 -1.092 -8.272 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -4.756 0.711 -9.389 1.00 0.00 N flip ATOM 0 H ASN A 16 -5.264 0.271 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.887 -0.929 -7.122 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.475 -1.834 -9.189 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.085 -0.191 -9.156 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.527 1.248 -9.785 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.799 1.053 -9.475 1.00 0.00 H new ATOM 205 N GLU A 17 -5.439 -2.570 -5.889 1.00 0.00 N ATOM 206 CA GLU A 17 -5.003 -3.860 -5.368 1.00 0.00 C ATOM 207 C GLU A 17 -6.081 -4.483 -4.485 1.00 0.00 C ATOM 208 O GLU A 17 -6.444 -5.647 -4.656 1.00 0.00 O ATOM 209 CB GLU A 17 -3.706 -3.702 -4.572 1.00 0.00 C ATOM 210 CG GLU A 17 -2.685 -2.801 -5.247 1.00 0.00 C ATOM 211 CD GLU A 17 -2.337 -3.260 -6.649 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.611 -4.435 -6.973 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.791 -2.446 -7.423 1.00 0.00 O ATOM 0 H GLU A 17 -4.902 -1.773 -5.546 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.823 -4.522 -6.215 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.941 -3.298 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.263 -4.686 -4.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.075 -1.784 -5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.778 -2.770 -4.643 1.00 0.00 H new ATOM 220 N CYS A 18 -6.589 -3.699 -3.540 1.00 0.00 N ATOM 221 CA CYS A 18 -7.624 -4.172 -2.628 1.00 0.00 C ATOM 222 C CYS A 18 -8.911 -3.371 -2.805 1.00 0.00 C ATOM 223 O CYS A 18 -10.007 -3.930 -2.808 1.00 0.00 O ATOM 224 CB CYS A 18 -7.142 -4.071 -1.180 1.00 0.00 C ATOM 225 SG CYS A 18 -6.665 -2.389 -0.670 1.00 0.00 S ATOM 0 H CYS A 18 -6.301 -2.733 -3.386 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.831 -5.216 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.932 -4.429 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.289 -4.736 -1.045 1.00 0.00 H new ATOM 230 N GLY A 19 -8.768 -2.057 -2.952 1.00 0.00 N ATOM 231 CA GLY A 19 -9.927 -1.201 -3.127 1.00 0.00 C ATOM 232 C GLY A 19 -10.027 -0.134 -2.054 1.00 0.00 C ATOM 233 O GLY A 19 -11.124 0.230 -1.631 1.00 0.00 O ATOM 0 H GLY A 19 -7.871 -1.571 -2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.878 -0.724 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.830 -1.811 -3.114 1.00 0.00 H new ATOM 237 N LYS A 20 -8.878 0.367 -1.612 1.00 0.00 N ATOM 238 CA LYS A 20 -8.840 1.398 -0.581 1.00 0.00 C ATOM 239 C LYS A 20 -8.797 2.789 -1.204 1.00 0.00 C ATOM 240 O LYS A 20 -8.706 2.931 -2.424 1.00 0.00 O ATOM 241 CB LYS A 20 -7.624 1.195 0.326 1.00 0.00 C ATOM 242 CG LYS A 20 -7.877 0.239 1.478 1.00 0.00 C ATOM 243 CD LYS A 20 -6.954 0.523 2.652 1.00 0.00 C ATOM 244 CE LYS A 20 -7.445 -0.152 3.923 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.131 -1.608 3.934 1.00 0.00 N ATOM 0 H LYS A 20 -7.961 0.076 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.749 1.315 0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.794 0.818 -0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.315 2.160 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.915 0.324 1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.731 -0.787 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.948 0.173 2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.888 1.599 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.986 0.325 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.522 -0.012 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.482 -2.032 4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.590 -2.068 3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.102 -1.742 3.871 1.00 0.00 H new ATOM 259 N VAL A 21 -8.861 3.813 -0.360 1.00 0.00 N ATOM 260 CA VAL A 21 -8.826 5.194 -0.828 1.00 0.00 C ATOM 261 C VAL A 21 -8.082 6.089 0.157 1.00 0.00 C ATOM 262 O VAL A 21 -8.058 5.824 1.359 1.00 0.00 O ATOM 263 CB VAL A 21 -10.246 5.750 -1.039 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.200 7.044 -1.837 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.125 4.719 -1.731 1.00 0.00 C ATOM 0 H VAL A 21 -8.937 3.713 0.652 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.299 5.192 -1.782 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.680 5.968 -0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.213 7.422 -1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.608 7.783 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.746 6.855 -2.810 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.125 5.129 -1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.696 4.467 -2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.185 3.821 -1.117 1.00 0.00 H new ATOM 275 N PHE A 22 -7.476 7.152 -0.361 1.00 0.00 N ATOM 276 CA PHE A 22 -6.730 8.088 0.472 1.00 0.00 C ATOM 277 C PHE A 22 -6.918 9.521 -0.017 1.00 0.00 C ATOM 278 O PHE A 22 -7.370 9.753 -1.139 1.00 0.00 O ATOM 279 CB PHE A 22 -5.243 7.729 0.474 1.00 0.00 C ATOM 280 CG PHE A 22 -4.977 6.275 0.742 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.120 5.334 -0.264 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.584 5.850 2.001 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.878 3.996 -0.020 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.340 4.513 2.251 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.486 3.585 1.239 1.00 0.00 C ATOM 0 H PHE A 22 -7.487 7.387 -1.354 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.115 8.016 1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.812 7.997 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.734 8.328 1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.424 5.650 -1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.467 6.572 2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.995 3.272 -0.813 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.035 4.194 3.237 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.294 2.540 1.432 1.00 0.00 H new ATOM 295 N THR A 23 -6.569 10.482 0.833 1.00 0.00 N ATOM 296 CA THR A 23 -6.700 11.892 0.490 1.00 0.00 C ATOM 297 C THR A 23 -5.451 12.404 -0.220 1.00 0.00 C ATOM 298 O THR A 23 -5.495 13.415 -0.919 1.00 0.00 O ATOM 299 CB THR A 23 -6.955 12.753 1.741 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.025 14.137 1.377 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.856 12.550 2.772 1.00 0.00 C ATOM 0 H THR A 23 -6.193 10.309 1.765 1.00 0.00 H new ATOM 0 HA THR A 23 -7.555 11.976 -0.180 1.00 0.00 H new ATOM 0 HB THR A 23 -7.904 12.444 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.189 14.678 2.178 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.058 13.169 3.646 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.825 11.502 3.069 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.896 12.834 2.341 1.00 0.00 H new ATOM 309 N GLN A 24 -4.340 11.698 -0.035 1.00 0.00 N ATOM 310 CA GLN A 24 -3.079 12.082 -0.658 1.00 0.00 C ATOM 311 C GLN A 24 -2.448 10.899 -1.384 1.00 0.00 C ATOM 312 O GLN A 24 -2.832 9.750 -1.169 1.00 0.00 O ATOM 313 CB GLN A 24 -2.111 12.626 0.394 1.00 0.00 C ATOM 314 CG GLN A 24 -2.635 13.850 1.127 1.00 0.00 C ATOM 315 CD GLN A 24 -2.533 15.116 0.298 1.00 0.00 C ATOM 316 OE1 GLN A 24 -1.869 15.140 -0.738 1.00 0.00 O ATOM 317 NE2 GLN A 24 -3.192 16.176 0.752 1.00 0.00 N ATOM 0 H GLN A 24 -4.288 10.858 0.541 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.287 12.864 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.898 11.841 1.120 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.167 12.878 -0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.676 13.685 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.076 13.981 2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.730 16.110 1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.160 17.056 0.237 1.00 0.00 H new ATOM 326 N ASN A 25 -1.477 11.188 -2.244 1.00 0.00 N ATOM 327 CA ASN A 25 -0.792 10.147 -3.002 1.00 0.00 C ATOM 328 C ASN A 25 0.226 9.419 -2.130 1.00 0.00 C ATOM 329 O ASN A 25 0.274 8.189 -2.108 1.00 0.00 O ATOM 330 CB ASN A 25 -0.096 10.751 -4.223 1.00 0.00 C ATOM 331 CG ASN A 25 0.980 11.749 -3.840 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.571 12.983 -3.565 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 2.164 11.415 -3.792 1.00 0.00 N flip ATOM 0 H ASN A 25 -1.147 12.134 -2.434 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.538 9.426 -3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.348 9.952 -4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.836 11.243 -4.854 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.433 10.456 -4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.876 12.098 -3.533 1.00 0.00 H new ATOM 340 N SER A 26 1.038 10.187 -1.411 1.00 0.00 N ATOM 341 CA SER A 26 2.058 9.616 -0.539 1.00 0.00 C ATOM 342 C SER A 26 1.488 8.463 0.280 1.00 0.00 C ATOM 343 O SER A 26 1.916 7.316 0.140 1.00 0.00 O ATOM 344 CB SER A 26 2.621 10.690 0.393 1.00 0.00 C ATOM 345 OG SER A 26 3.964 10.406 0.747 1.00 0.00 O ATOM 0 H SER A 26 1.009 11.207 -1.415 1.00 0.00 H new ATOM 0 HA SER A 26 2.863 9.231 -1.165 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.568 11.663 -0.095 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.010 10.751 1.293 1.00 0.00 H new ATOM 0 HG SER A 26 4.301 11.108 1.342 1.00 0.00 H new ATOM 351 N HIS A 27 0.520 8.774 1.136 1.00 0.00 N ATOM 352 CA HIS A 27 -0.110 7.764 1.978 1.00 0.00 C ATOM 353 C HIS A 27 -0.418 6.503 1.177 1.00 0.00 C ATOM 354 O HIS A 27 -0.059 5.396 1.580 1.00 0.00 O ATOM 355 CB HIS A 27 -1.396 8.315 2.597 1.00 0.00 C ATOM 356 CG HIS A 27 -1.190 9.572 3.385 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.208 10.458 3.668 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.075 10.088 3.953 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.728 11.466 4.374 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.436 11.265 4.562 1.00 0.00 N ATOM 0 H HIS A 27 0.155 9.718 1.265 1.00 0.00 H new ATOM 0 HA HIS A 27 0.587 7.506 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.118 8.507 1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.831 7.556 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.914 9.655 3.931 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.295 12.311 4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.192 11.883 5.076 1.00 0.00 H new ATOM 368 N LEU A 28 -1.084 6.677 0.041 1.00 0.00 N ATOM 369 CA LEU A 28 -1.440 5.553 -0.818 1.00 0.00 C ATOM 370 C LEU A 28 -0.207 4.730 -1.177 1.00 0.00 C ATOM 371 O LEU A 28 -0.208 3.506 -1.052 1.00 0.00 O ATOM 372 CB LEU A 28 -2.122 6.054 -2.092 1.00 0.00 C ATOM 373 CG LEU A 28 -2.218 5.051 -3.241 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.061 3.852 -2.834 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.796 5.715 -4.482 1.00 0.00 C ATOM 0 H LEU A 28 -1.389 7.586 -0.307 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.133 4.915 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.130 6.380 -1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.583 6.932 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.213 4.700 -3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.118 3.149 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.605 3.362 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.065 4.185 -2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.857 4.986 -5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.793 6.095 -4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.152 6.540 -4.786 1.00 0.00 H new ATOM 387 N ALA A 29 0.843 5.411 -1.623 1.00 0.00 N ATOM 388 CA ALA A 29 2.084 4.744 -1.996 1.00 0.00 C ATOM 389 C ALA A 29 2.544 3.787 -0.901 1.00 0.00 C ATOM 390 O ALA A 29 2.911 2.644 -1.177 1.00 0.00 O ATOM 391 CB ALA A 29 3.168 5.771 -2.290 1.00 0.00 C ATOM 0 H ALA A 29 0.859 6.425 -1.735 1.00 0.00 H new ATOM 0 HA ALA A 29 1.897 4.161 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.089 5.259 -2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.848 6.412 -3.111 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.344 6.379 -1.402 1.00 0.00 H new ATOM 397 N ARG A 30 2.521 4.260 0.340 1.00 0.00 N ATOM 398 CA ARG A 30 2.937 3.446 1.476 1.00 0.00 C ATOM 399 C ARG A 30 2.043 2.219 1.622 1.00 0.00 C ATOM 400 O ARG A 30 2.525 1.086 1.647 1.00 0.00 O ATOM 401 CB ARG A 30 2.901 4.272 2.763 1.00 0.00 C ATOM 402 CG ARG A 30 4.112 5.174 2.942 1.00 0.00 C ATOM 403 CD ARG A 30 3.904 6.524 2.274 1.00 0.00 C ATOM 404 NE ARG A 30 5.136 7.307 2.226 1.00 0.00 N ATOM 405 CZ ARG A 30 6.191 6.974 1.491 1.00 0.00 C ATOM 406 NH1 ARG A 30 6.163 5.878 0.746 1.00 0.00 N ATOM 407 NH2 ARG A 30 7.276 7.737 1.501 1.00 0.00 N ATOM 0 H ARG A 30 2.219 5.203 0.585 1.00 0.00 H new ATOM 0 HA ARG A 30 3.958 3.111 1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.999 4.884 2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.832 3.597 3.616 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.305 5.319 4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.993 4.690 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.531 6.373 1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.140 7.083 2.815 1.00 0.00 H new ATOM 0 HE ARG A 30 5.189 8.157 2.788 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.330 5.289 0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.974 5.624 0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.301 8.581 2.074 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.085 7.480 0.936 1.00 0.00 H new ATOM 421 N HIS A 31 0.737 2.452 1.718 1.00 0.00 N ATOM 422 CA HIS A 31 -0.225 1.365 1.861 1.00 0.00 C ATOM 423 C HIS A 31 0.119 0.209 0.927 1.00 0.00 C ATOM 424 O HIS A 31 0.259 -0.934 1.363 1.00 0.00 O ATOM 425 CB HIS A 31 -1.640 1.867 1.572 1.00 0.00 C ATOM 426 CG HIS A 31 -2.626 0.768 1.323 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.970 -0.165 2.279 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.344 0.456 0.219 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.857 -1.004 1.773 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.101 -0.649 0.524 1.00 0.00 N ATOM 0 H HIS A 31 0.321 3.383 1.699 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.179 1.004 2.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.983 2.467 2.415 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.613 2.524 0.703 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.598 -0.202 3.228 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.325 0.979 -0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.306 -1.838 2.292 1.00 0.00 H new ATOM 438 N ARG A 32 0.251 0.513 -0.360 1.00 0.00 N ATOM 439 CA ARG A 32 0.575 -0.501 -1.356 1.00 0.00 C ATOM 440 C ARG A 32 1.584 -1.503 -0.802 1.00 0.00 C ATOM 441 O ARG A 32 1.538 -2.689 -1.129 1.00 0.00 O ATOM 442 CB ARG A 32 1.134 0.156 -2.620 1.00 0.00 C ATOM 443 CG ARG A 32 0.073 0.823 -3.479 1.00 0.00 C ATOM 444 CD ARG A 32 0.693 1.562 -4.655 1.00 0.00 C ATOM 445 NE ARG A 32 1.143 0.648 -5.701 1.00 0.00 N ATOM 446 CZ ARG A 32 1.280 0.998 -6.975 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.003 2.237 -7.358 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.695 0.109 -7.868 1.00 0.00 N ATOM 0 H ARG A 32 0.138 1.454 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.342 -1.035 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.878 0.899 -2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.649 -0.599 -3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.625 0.071 -3.847 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.503 1.521 -2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.036 2.258 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.537 2.156 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 32 1.364 -0.313 -5.439 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.684 2.923 -6.674 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.109 2.504 -8.337 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.909 -0.845 -7.577 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.800 0.379 -8.846 1.00 0.00 H new ATOM 462 N ARG A 33 2.493 -1.018 0.037 1.00 0.00 N ATOM 463 CA ARG A 33 3.513 -1.871 0.634 1.00 0.00 C ATOM 464 C ARG A 33 2.900 -3.167 1.159 1.00 0.00 C ATOM 465 O ARG A 33 3.426 -4.254 0.922 1.00 0.00 O ATOM 466 CB ARG A 33 4.223 -1.134 1.771 1.00 0.00 C ATOM 467 CG ARG A 33 5.106 0.010 1.298 1.00 0.00 C ATOM 468 CD ARG A 33 5.625 0.833 2.466 1.00 0.00 C ATOM 469 NE ARG A 33 6.875 1.516 2.143 1.00 0.00 N ATOM 470 CZ ARG A 33 8.057 0.911 2.121 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.151 -0.381 2.402 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.150 1.600 1.817 1.00 0.00 N ATOM 0 H ARG A 33 2.544 -0.039 0.319 1.00 0.00 H new ATOM 0 HA ARG A 33 4.240 -2.120 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.476 -0.743 2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.832 -1.845 2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.947 -0.389 0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.541 0.652 0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.874 1.569 2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.779 0.183 3.327 1.00 0.00 H new ATOM 0 HE ARG A 33 6.838 2.511 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.314 -0.914 2.636 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.061 -0.842 2.384 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.082 2.594 1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.058 1.135 1.800 1.00 0.00 H new ATOM 486 N VAL A 34 1.786 -3.041 1.872 1.00 0.00 N ATOM 487 CA VAL A 34 1.100 -4.202 2.429 1.00 0.00 C ATOM 488 C VAL A 34 0.918 -5.290 1.377 1.00 0.00 C ATOM 489 O VAL A 34 0.969 -6.481 1.685 1.00 0.00 O ATOM 490 CB VAL A 34 -0.278 -3.818 3.001 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.129 -2.782 4.104 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.188 -3.306 1.896 1.00 0.00 C ATOM 0 H VAL A 34 1.339 -2.148 2.078 1.00 0.00 H new ATOM 0 HA VAL A 34 1.726 -4.583 3.236 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.734 -4.709 3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.113 -2.523 4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.485 -3.191 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.348 -1.888 3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.157 -3.039 2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.739 -2.427 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.321 -4.084 1.144 1.00 0.00 H new ATOM 502 N HIS A 35 0.704 -4.872 0.133 1.00 0.00 N ATOM 503 CA HIS A 35 0.515 -5.812 -0.966 1.00 0.00 C ATOM 504 C HIS A 35 1.853 -6.375 -1.437 1.00 0.00 C ATOM 505 O HIS A 35 2.042 -7.591 -1.493 1.00 0.00 O ATOM 506 CB HIS A 35 -0.202 -5.129 -2.131 1.00 0.00 C ATOM 507 CG HIS A 35 -1.655 -4.873 -1.873 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.606 -5.872 -1.870 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.318 -3.723 -1.607 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.791 -5.347 -1.614 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.644 -4.045 -1.450 1.00 0.00 N ATOM 0 H HIS A 35 0.657 -3.890 -0.139 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.099 -6.637 -0.604 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.293 -4.182 -2.346 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.103 -5.750 -3.022 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.423 -6.861 -2.039 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.885 -2.736 -1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.722 -5.891 -1.550 1.00 0.00 H new ATOM 519 N THR A 36 2.779 -5.483 -1.775 1.00 0.00 N ATOM 520 CA THR A 36 4.098 -5.891 -2.243 1.00 0.00 C ATOM 521 C THR A 36 4.959 -6.391 -1.089 1.00 0.00 C ATOM 522 O THR A 36 5.702 -5.624 -0.478 1.00 0.00 O ATOM 523 CB THR A 36 4.827 -4.731 -2.947 1.00 0.00 C ATOM 524 OG1 THR A 36 4.854 -3.580 -2.096 1.00 0.00 O ATOM 525 CG2 THR A 36 4.143 -4.381 -4.261 1.00 0.00 C ATOM 0 H THR A 36 2.640 -4.473 -1.733 1.00 0.00 H new ATOM 0 HA THR A 36 3.945 -6.701 -2.956 1.00 0.00 H new ATOM 0 HB THR A 36 5.848 -5.048 -3.160 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.142 -3.844 -1.197 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.675 -3.559 -4.741 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.150 -5.251 -4.918 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.113 -4.082 -4.067 1.00 0.00 H new ATOM 533 N GLY A 37 4.856 -7.684 -0.797 1.00 0.00 N ATOM 534 CA GLY A 37 5.632 -8.265 0.283 1.00 0.00 C ATOM 535 C GLY A 37 5.747 -9.772 0.169 1.00 0.00 C ATOM 536 O GLY A 37 5.340 -10.503 1.070 1.00 0.00 O ATOM 0 H GLY A 37 4.249 -8.339 -1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.630 -7.827 0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.169 -8.010 1.237 1.00 0.00 H new ATOM 540 N GLY A 38 6.303 -10.239 -0.945 1.00 0.00 N ATOM 541 CA GLY A 38 6.459 -11.666 -1.155 1.00 0.00 C ATOM 542 C GLY A 38 7.236 -11.986 -2.417 1.00 0.00 C ATOM 543 O GLY A 38 8.384 -12.425 -2.355 1.00 0.00 O ATOM 0 H GLY A 38 6.648 -9.654 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.970 -12.102 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.475 -12.131 -1.210 1.00 0.00 H new ATOM 547 N LYS A 39 6.608 -11.766 -3.567 1.00 0.00 N ATOM 548 CA LYS A 39 7.246 -12.034 -4.851 1.00 0.00 C ATOM 549 C LYS A 39 8.166 -13.247 -4.759 1.00 0.00 C ATOM 550 O LYS A 39 9.351 -13.183 -5.086 1.00 0.00 O ATOM 551 CB LYS A 39 8.041 -10.811 -5.313 1.00 0.00 C ATOM 552 CG LYS A 39 8.190 -10.716 -6.822 1.00 0.00 C ATOM 553 CD LYS A 39 6.971 -10.074 -7.463 1.00 0.00 C ATOM 554 CE LYS A 39 6.821 -10.491 -8.918 1.00 0.00 C ATOM 555 NZ LYS A 39 5.693 -9.784 -9.584 1.00 0.00 N ATOM 0 H LYS A 39 5.657 -11.403 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 39 6.464 -12.248 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.549 -9.909 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.032 -10.840 -4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.079 -10.134 -7.065 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.338 -11.713 -7.237 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.076 -10.356 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.055 -8.989 -7.401 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.747 -10.282 -9.453 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.658 -11.567 -8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.624 -10.096 -10.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.805 -10.004 -9.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.861 -8.758 -9.555 1.00 0.00 H new ATOM 569 N PRO A 40 7.609 -14.380 -4.305 1.00 0.00 N ATOM 570 CA PRO A 40 8.362 -15.629 -4.162 1.00 0.00 C ATOM 571 C PRO A 40 8.738 -16.237 -5.509 1.00 0.00 C ATOM 572 O PRO A 40 7.921 -16.897 -6.152 1.00 0.00 O ATOM 573 CB PRO A 40 7.391 -16.545 -3.414 1.00 0.00 C ATOM 574 CG PRO A 40 6.039 -16.015 -3.746 1.00 0.00 C ATOM 575 CD PRO A 40 6.202 -14.528 -3.897 1.00 0.00 C ATOM 0 HA PRO A 40 9.309 -15.477 -3.645 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.499 -17.582 -3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.573 -16.522 -2.339 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.660 -16.461 -4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.323 -16.251 -2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.521 -14.123 -4.646 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.997 -14.004 -2.963 1.00 0.00 H new ATOM 583 N SER A 41 9.978 -16.012 -5.930 1.00 0.00 N ATOM 584 CA SER A 41 10.460 -16.535 -7.203 1.00 0.00 C ATOM 585 C SER A 41 10.938 -17.976 -7.052 1.00 0.00 C ATOM 586 O SER A 41 10.401 -18.889 -7.678 1.00 0.00 O ATOM 587 CB SER A 41 11.596 -15.662 -7.740 1.00 0.00 C ATOM 588 OG SER A 41 11.093 -14.600 -8.531 1.00 0.00 O ATOM 0 H SER A 41 10.667 -15.471 -5.408 1.00 0.00 H new ATOM 0 HA SER A 41 9.632 -16.518 -7.912 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.173 -15.258 -6.908 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.277 -16.271 -8.334 1.00 0.00 H new ATOM 0 HG SER A 41 11.839 -14.056 -8.861 1.00 0.00 H new ATOM 594 N GLY A 42 11.952 -18.172 -6.215 1.00 0.00 N ATOM 595 CA GLY A 42 12.487 -19.503 -5.995 1.00 0.00 C ATOM 596 C GLY A 42 12.752 -19.787 -4.530 1.00 0.00 C ATOM 597 O GLY A 42 11.915 -20.347 -3.823 1.00 0.00 O ATOM 0 H GLY A 42 12.413 -17.432 -5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.786 -20.242 -6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.414 -19.616 -6.557 1.00 0.00 H new ATOM 601 N PRO A 43 13.944 -19.397 -4.054 1.00 0.00 N ATOM 602 CA PRO A 43 14.346 -19.603 -2.660 1.00 0.00 C ATOM 603 C PRO A 43 13.562 -18.722 -1.694 1.00 0.00 C ATOM 604 O PRO A 43 13.258 -19.130 -0.573 1.00 0.00 O ATOM 605 CB PRO A 43 15.827 -19.215 -2.656 1.00 0.00 C ATOM 606 CG PRO A 43 15.973 -18.268 -3.797 1.00 0.00 C ATOM 607 CD PRO A 43 14.991 -18.723 -4.841 1.00 0.00 C ATOM 0 HA PRO A 43 14.158 -20.624 -2.329 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.111 -18.746 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.466 -20.089 -2.783 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.764 -17.245 -3.484 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.991 -18.281 -4.187 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.589 -17.883 -5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.453 -19.401 -5.559 1.00 0.00 H new ATOM 615 N SER A 44 13.238 -17.511 -2.135 1.00 0.00 N ATOM 616 CA SER A 44 12.491 -16.570 -1.308 1.00 0.00 C ATOM 617 C SER A 44 13.272 -16.219 -0.046 1.00 0.00 C ATOM 618 O SER A 44 12.719 -16.197 1.054 1.00 0.00 O ATOM 619 CB SER A 44 11.129 -17.157 -0.932 1.00 0.00 C ATOM 620 OG SER A 44 10.254 -17.169 -2.047 1.00 0.00 O ATOM 0 H SER A 44 13.481 -17.158 -3.061 1.00 0.00 H new ATOM 0 HA SER A 44 12.338 -15.658 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.258 -18.172 -0.556 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.687 -16.572 -0.125 1.00 0.00 H new ATOM 0 HG SER A 44 9.454 -17.691 -1.829 1.00 0.00 H new ATOM 626 N SER A 45 14.562 -15.945 -0.212 1.00 0.00 N ATOM 627 CA SER A 45 15.422 -15.598 0.914 1.00 0.00 C ATOM 628 C SER A 45 15.691 -14.097 0.949 1.00 0.00 C ATOM 629 O SER A 45 15.259 -13.356 0.068 1.00 0.00 O ATOM 630 CB SER A 45 16.744 -16.363 0.828 1.00 0.00 C ATOM 631 OG SER A 45 16.601 -17.684 1.320 1.00 0.00 O ATOM 0 H SER A 45 15.035 -15.957 -1.116 1.00 0.00 H new ATOM 0 HA SER A 45 14.907 -15.879 1.833 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.085 -16.392 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.509 -15.839 1.401 1.00 0.00 H new ATOM 0 HG SER A 45 17.459 -18.153 1.253 1.00 0.00 H new ATOM 637 N GLY A 46 16.410 -13.655 1.977 1.00 0.00 N ATOM 638 CA GLY A 46 16.725 -12.245 2.110 1.00 0.00 C ATOM 639 C GLY A 46 16.772 -11.795 3.557 1.00 0.00 C ATOM 640 O GLY A 46 16.790 -12.643 4.447 1.00 0.00 O ATOM 0 H GLY A 46 16.780 -14.249 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.688 -12.045 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.980 -11.657 1.574 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -4.513 -1.884 -1.409 1.00 0.00 ZN