USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 296 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.00744 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0486 (180deg=-0.596) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.253 F(o=-1.3,f=-0.25) USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= -0.0828 (180deg=-1.65) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc=-0.00539 F(o=-0.61,f=-0.0054) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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 43:sc= 1.15 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.618 -28.117 4.607 1.00 0.00 N ATOM 2 CA GLY A 1 -3.338 -28.005 3.352 1.00 0.00 C ATOM 3 C GLY A 1 -2.865 -26.835 2.514 1.00 0.00 C ATOM 4 O GLY A 1 -2.567 -25.764 3.043 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.293 -28.276 5.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.955 -28.917 4.557 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.089 -27.239 4.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.217 -28.927 2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.403 -27.894 3.556 1.00 0.00 H new ATOM 8 N SER A 2 -2.793 -27.039 1.202 1.00 0.00 N ATOM 9 CA SER A 2 -2.346 -25.993 0.289 1.00 0.00 C ATOM 10 C SER A 2 -3.535 -25.326 -0.396 1.00 0.00 C ATOM 11 O SER A 2 -4.661 -25.819 -0.329 1.00 0.00 O ATOM 12 CB SER A 2 -1.397 -26.574 -0.761 1.00 0.00 C ATOM 13 OG SER A 2 -0.352 -27.312 -0.151 1.00 0.00 O ATOM 0 H SER A 2 -3.038 -27.919 0.748 1.00 0.00 H new ATOM 0 HA SER A 2 -1.815 -25.240 0.871 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.953 -27.219 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.975 -25.767 -1.360 1.00 0.00 H new ATOM 0 HG SER A 2 0.240 -27.674 -0.843 1.00 0.00 H new ATOM 19 N SER A 3 -3.275 -24.201 -1.055 1.00 0.00 N ATOM 20 CA SER A 3 -4.323 -23.463 -1.750 1.00 0.00 C ATOM 21 C SER A 3 -4.669 -24.131 -3.077 1.00 0.00 C ATOM 22 O SER A 3 -3.795 -24.378 -3.908 1.00 0.00 O ATOM 23 CB SER A 3 -3.884 -22.018 -1.993 1.00 0.00 C ATOM 24 OG SER A 3 -3.621 -21.353 -0.770 1.00 0.00 O ATOM 0 H SER A 3 -2.348 -23.781 -1.122 1.00 0.00 H new ATOM 0 HA SER A 3 -5.212 -23.464 -1.120 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.990 -22.006 -2.617 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.662 -21.485 -2.540 1.00 0.00 H new ATOM 0 HG SER A 3 -3.341 -20.432 -0.952 1.00 0.00 H new ATOM 30 N GLY A 4 -5.952 -24.422 -3.270 1.00 0.00 N ATOM 31 CA GLY A 4 -6.393 -25.059 -4.497 1.00 0.00 C ATOM 32 C GLY A 4 -6.482 -24.086 -5.656 1.00 0.00 C ATOM 33 O GLY A 4 -7.490 -24.041 -6.362 1.00 0.00 O ATOM 0 H GLY A 4 -6.694 -24.228 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.703 -25.863 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.369 -25.516 -4.335 1.00 0.00 H new ATOM 37 N SER A 5 -5.426 -23.303 -5.852 1.00 0.00 N ATOM 38 CA SER A 5 -5.391 -22.322 -6.930 1.00 0.00 C ATOM 39 C SER A 5 -6.580 -21.371 -6.837 1.00 0.00 C ATOM 40 O SER A 5 -7.203 -21.038 -7.845 1.00 0.00 O ATOM 41 CB SER A 5 -5.391 -23.025 -8.289 1.00 0.00 C ATOM 42 OG SER A 5 -4.360 -23.995 -8.361 1.00 0.00 O ATOM 0 H SER A 5 -4.583 -23.329 -5.278 1.00 0.00 H new ATOM 0 HA SER A 5 -4.474 -21.741 -6.830 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.357 -23.503 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.259 -22.290 -9.083 1.00 0.00 H new ATOM 0 HG SER A 5 -4.382 -24.431 -9.238 1.00 0.00 H new ATOM 48 N SER A 6 -6.889 -20.936 -5.620 1.00 0.00 N ATOM 49 CA SER A 6 -8.005 -20.026 -5.393 1.00 0.00 C ATOM 50 C SER A 6 -7.835 -18.746 -6.204 1.00 0.00 C ATOM 51 O SER A 6 -6.878 -17.997 -6.011 1.00 0.00 O ATOM 52 CB SER A 6 -8.121 -19.689 -3.905 1.00 0.00 C ATOM 53 OG SER A 6 -8.832 -20.697 -3.207 1.00 0.00 O ATOM 0 H SER A 6 -6.382 -21.199 -4.775 1.00 0.00 H new ATOM 0 HA SER A 6 -8.919 -20.523 -5.718 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.125 -19.578 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.628 -18.732 -3.784 1.00 0.00 H new ATOM 0 HG SER A 6 -8.891 -20.459 -2.258 1.00 0.00 H new ATOM 59 N GLY A 7 -8.773 -18.501 -7.115 1.00 0.00 N ATOM 60 CA GLY A 7 -8.711 -17.311 -7.943 1.00 0.00 C ATOM 61 C GLY A 7 -9.882 -16.378 -7.708 1.00 0.00 C ATOM 62 O GLY A 7 -10.469 -15.856 -8.656 1.00 0.00 O ATOM 0 H GLY A 7 -9.575 -19.106 -7.294 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.781 -16.780 -7.741 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.689 -17.604 -8.993 1.00 0.00 H new ATOM 66 N SER A 8 -10.225 -16.169 -6.441 1.00 0.00 N ATOM 67 CA SER A 8 -11.338 -15.297 -6.084 1.00 0.00 C ATOM 68 C SER A 8 -11.125 -13.891 -6.636 1.00 0.00 C ATOM 69 O SER A 8 -11.958 -13.370 -7.377 1.00 0.00 O ATOM 70 CB SER A 8 -11.503 -15.241 -4.564 1.00 0.00 C ATOM 71 OG SER A 8 -11.757 -16.529 -4.031 1.00 0.00 O ATOM 0 H SER A 8 -9.748 -16.592 -5.645 1.00 0.00 H new ATOM 0 HA SER A 8 -12.246 -15.708 -6.526 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.601 -14.828 -4.112 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.323 -14.570 -4.309 1.00 0.00 H new ATOM 0 HG SER A 8 -11.857 -16.467 -3.058 1.00 0.00 H new ATOM 77 N GLY A 9 -10.002 -13.281 -6.268 1.00 0.00 N ATOM 78 CA GLY A 9 -9.699 -11.941 -6.735 1.00 0.00 C ATOM 79 C GLY A 9 -9.976 -10.884 -5.684 1.00 0.00 C ATOM 80 O GLY A 9 -10.498 -9.814 -5.994 1.00 0.00 O ATOM 0 H GLY A 9 -9.297 -13.691 -5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.651 -11.890 -7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.290 -11.727 -7.625 1.00 0.00 H new ATOM 84 N GLU A 10 -9.628 -11.186 -4.437 1.00 0.00 N ATOM 85 CA GLU A 10 -9.845 -10.254 -3.337 1.00 0.00 C ATOM 86 C GLU A 10 -8.975 -9.011 -3.497 1.00 0.00 C ATOM 87 O GLU A 10 -9.406 -7.895 -3.204 1.00 0.00 O ATOM 88 CB GLU A 10 -9.544 -10.932 -1.998 1.00 0.00 C ATOM 89 CG GLU A 10 -8.131 -11.481 -1.898 1.00 0.00 C ATOM 90 CD GLU A 10 -7.991 -12.851 -2.533 1.00 0.00 C ATOM 91 OE1 GLU A 10 -8.579 -13.815 -2.000 1.00 0.00 O ATOM 92 OE2 GLU A 10 -7.294 -12.958 -3.564 1.00 0.00 O ATOM 0 H GLU A 10 -9.195 -12.068 -4.164 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.891 -9.948 -3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.704 -10.215 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.253 -11.746 -1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.441 -10.789 -2.381 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.841 -11.540 -0.849 1.00 0.00 H new ATOM 99 N LYS A 11 -7.748 -9.211 -3.964 1.00 0.00 N ATOM 100 CA LYS A 11 -6.816 -8.108 -4.164 1.00 0.00 C ATOM 101 C LYS A 11 -6.168 -8.187 -5.543 1.00 0.00 C ATOM 102 O LYS A 11 -5.003 -8.560 -5.688 1.00 0.00 O ATOM 103 CB LYS A 11 -5.735 -8.122 -3.080 1.00 0.00 C ATOM 104 CG LYS A 11 -6.281 -7.936 -1.675 1.00 0.00 C ATOM 105 CD LYS A 11 -5.260 -8.334 -0.623 1.00 0.00 C ATOM 106 CE LYS A 11 -5.625 -7.780 0.746 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.110 -6.396 0.939 1.00 0.00 N ATOM 0 H LYS A 11 -7.375 -10.128 -4.211 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.377 -7.176 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.195 -9.068 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.013 -7.332 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.567 -6.894 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.184 -8.535 -1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.194 -9.421 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.275 -7.969 -0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.709 -7.784 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.219 -8.430 1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.039 -6.191 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.170 -6.311 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.761 -5.718 0.494 1.00 0.00 H new ATOM 121 N PRO A 12 -6.938 -7.827 -6.581 1.00 0.00 N ATOM 122 CA PRO A 12 -6.459 -7.847 -7.966 1.00 0.00 C ATOM 123 C PRO A 12 -5.419 -6.765 -8.236 1.00 0.00 C ATOM 124 O PRO A 12 -4.903 -6.649 -9.348 1.00 0.00 O ATOM 125 CB PRO A 12 -7.726 -7.587 -8.784 1.00 0.00 C ATOM 126 CG PRO A 12 -8.627 -6.844 -7.859 1.00 0.00 C ATOM 127 CD PRO A 12 -8.335 -7.373 -6.482 1.00 0.00 C ATOM 0 HA PRO A 12 -5.962 -8.786 -8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.507 -7.003 -9.678 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.181 -8.520 -9.116 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.442 -5.771 -7.912 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.673 -7.001 -8.123 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.454 -6.601 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.005 -8.190 -6.215 1.00 0.00 H new ATOM 135 N TYR A 13 -5.116 -5.974 -7.212 1.00 0.00 N ATOM 136 CA TYR A 13 -4.139 -4.900 -7.340 1.00 0.00 C ATOM 137 C TYR A 13 -2.785 -5.325 -6.781 1.00 0.00 C ATOM 138 O TYR A 13 -2.680 -5.748 -5.630 1.00 0.00 O ATOM 139 CB TYR A 13 -4.631 -3.646 -6.614 1.00 0.00 C ATOM 140 CG TYR A 13 -6.022 -3.217 -7.022 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.141 -3.925 -6.599 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.219 -2.104 -7.829 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.414 -3.537 -6.970 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.488 -1.708 -8.204 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.582 -2.428 -7.772 1.00 0.00 C ATOM 146 OH TYR A 13 -9.849 -2.037 -8.143 1.00 0.00 O ATOM 0 H TYR A 13 -5.533 -6.057 -6.285 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.020 -4.676 -8.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.617 -3.829 -5.540 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.936 -2.828 -6.807 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.013 -4.793 -5.970 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.365 -1.538 -8.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.273 -4.099 -6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.623 -0.840 -8.832 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.793 -1.237 -8.707 1.00 0.00 H new ATOM 156 N GLY A 14 -1.748 -5.210 -7.607 1.00 0.00 N ATOM 157 CA GLY A 14 -0.414 -5.586 -7.179 1.00 0.00 C ATOM 158 C GLY A 14 0.558 -4.424 -7.224 1.00 0.00 C ATOM 159 O GLY A 14 0.633 -3.705 -8.221 1.00 0.00 O ATOM 0 H GLY A 14 -1.809 -4.863 -8.564 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.459 -5.979 -6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.044 -6.390 -7.816 1.00 0.00 H new ATOM 163 N CYS A 15 1.304 -4.237 -6.140 1.00 0.00 N ATOM 164 CA CYS A 15 2.275 -3.152 -6.058 1.00 0.00 C ATOM 165 C CYS A 15 3.444 -3.395 -7.009 1.00 0.00 C ATOM 166 O CYS A 15 4.165 -4.383 -6.882 1.00 0.00 O ATOM 167 CB CYS A 15 2.791 -3.009 -4.624 1.00 0.00 C ATOM 168 SG CYS A 15 3.827 -1.536 -4.350 1.00 0.00 S ATOM 0 H CYS A 15 1.255 -4.823 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 15 1.776 -2.228 -6.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.939 -2.972 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.367 -3.898 -4.366 1.00 0.00 H new ATOM 173 N ASN A 16 3.624 -2.485 -7.960 1.00 0.00 N ATOM 174 CA ASN A 16 4.704 -2.600 -8.933 1.00 0.00 C ATOM 175 C ASN A 16 6.000 -2.015 -8.379 1.00 0.00 C ATOM 176 O ASN A 16 6.834 -1.509 -9.129 1.00 0.00 O ATOM 177 CB ASN A 16 4.325 -1.888 -10.234 1.00 0.00 C ATOM 178 CG ASN A 16 3.125 -2.521 -10.910 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.150 -3.699 -11.269 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.066 -1.740 -11.088 1.00 0.00 N ATOM 0 H ASN A 16 3.036 -1.660 -8.078 1.00 0.00 H new ATOM 0 HA ASN A 16 4.863 -3.659 -9.139 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.109 -0.841 -10.022 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.175 -1.907 -10.916 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.229 -2.110 -11.538 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.090 -0.770 -10.775 1.00 0.00 H new ATOM 187 N GLU A 17 6.160 -2.089 -7.061 1.00 0.00 N ATOM 188 CA GLU A 17 7.354 -1.566 -6.407 1.00 0.00 C ATOM 189 C GLU A 17 7.965 -2.610 -5.477 1.00 0.00 C ATOM 190 O GLU A 17 9.187 -2.724 -5.370 1.00 0.00 O ATOM 191 CB GLU A 17 7.017 -0.299 -5.619 1.00 0.00 C ATOM 192 CG GLU A 17 6.588 0.867 -6.495 1.00 0.00 C ATOM 193 CD GLU A 17 7.765 1.660 -7.028 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.879 1.100 -7.088 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.572 2.841 -7.385 1.00 0.00 O ATOM 0 H GLU A 17 5.479 -2.505 -6.426 1.00 0.00 H new ATOM 0 HA GLU A 17 8.083 -1.321 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.219 -0.523 -4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.888 -0.002 -5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.999 0.491 -7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.939 1.528 -5.921 1.00 0.00 H new ATOM 202 N CYS A 18 7.107 -3.369 -4.804 1.00 0.00 N ATOM 203 CA CYS A 18 7.561 -4.402 -3.881 1.00 0.00 C ATOM 204 C CYS A 18 6.817 -5.713 -4.124 1.00 0.00 C ATOM 205 O CYS A 18 7.419 -6.786 -4.145 1.00 0.00 O ATOM 206 CB CYS A 18 7.357 -3.949 -2.434 1.00 0.00 C ATOM 207 SG CYS A 18 5.611 -3.738 -1.959 1.00 0.00 S ATOM 0 H CYS A 18 6.093 -3.288 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 18 8.624 -4.569 -4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.818 -4.678 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.880 -3.005 -2.283 1.00 0.00 H new ATOM 212 N GLY A 19 5.503 -5.616 -4.307 1.00 0.00 N ATOM 213 CA GLY A 19 4.699 -6.800 -4.546 1.00 0.00 C ATOM 214 C GLY A 19 3.390 -6.775 -3.783 1.00 0.00 C ATOM 215 O GLY A 19 2.370 -7.266 -4.268 1.00 0.00 O ATOM 0 H GLY A 19 4.982 -4.739 -4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.493 -6.886 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.267 -7.685 -4.259 1.00 0.00 H new ATOM 219 N LYS A 20 3.416 -6.203 -2.584 1.00 0.00 N ATOM 220 CA LYS A 20 2.223 -6.116 -1.751 1.00 0.00 C ATOM 221 C LYS A 20 0.986 -5.837 -2.599 1.00 0.00 C ATOM 222 O LYS A 20 1.053 -5.117 -3.596 1.00 0.00 O ATOM 223 CB LYS A 20 2.391 -5.018 -0.698 1.00 0.00 C ATOM 224 CG LYS A 20 3.290 -5.418 0.459 1.00 0.00 C ATOM 225 CD LYS A 20 3.101 -4.499 1.655 1.00 0.00 C ATOM 226 CE LYS A 20 4.037 -4.869 2.795 1.00 0.00 C ATOM 227 NZ LYS A 20 3.535 -6.039 3.568 1.00 0.00 N ATOM 0 H LYS A 20 4.252 -5.792 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 20 2.089 -7.075 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.801 -4.128 -1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.410 -4.747 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.074 -6.446 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.331 -5.390 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.282 -3.467 1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.068 -4.555 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.025 -5.095 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.152 -4.015 3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.201 -6.259 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.603 -5.814 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.450 -6.861 2.937 1.00 0.00 H new ATOM 241 N THR A 21 -0.143 -6.411 -2.197 1.00 0.00 N ATOM 242 CA THR A 21 -1.395 -6.224 -2.919 1.00 0.00 C ATOM 243 C THR A 21 -2.417 -5.481 -2.066 1.00 0.00 C ATOM 244 O THR A 21 -2.249 -5.348 -0.854 1.00 0.00 O ATOM 245 CB THR A 21 -1.996 -7.572 -3.361 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.112 -8.449 -2.235 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.133 -8.224 -4.431 1.00 0.00 C ATOM 0 H THR A 21 -0.216 -7.010 -1.375 1.00 0.00 H new ATOM 0 HA THR A 21 -1.163 -5.630 -3.803 1.00 0.00 H new ATOM 0 HB THR A 21 -2.985 -7.385 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.496 -9.303 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.577 -9.174 -4.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.070 -7.567 -5.298 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.133 -8.399 -4.035 1.00 0.00 H new ATOM 255 N PHE A 22 -3.476 -4.997 -2.707 1.00 0.00 N ATOM 256 CA PHE A 22 -4.526 -4.267 -2.006 1.00 0.00 C ATOM 257 C PHE A 22 -5.879 -4.483 -2.675 1.00 0.00 C ATOM 258 O PHE A 22 -5.985 -4.479 -3.902 1.00 0.00 O ATOM 259 CB PHE A 22 -4.197 -2.773 -1.966 1.00 0.00 C ATOM 260 CG PHE A 22 -2.854 -2.470 -1.365 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.696 -2.622 -2.112 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.749 -2.034 -0.054 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.459 -2.345 -1.561 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.515 -1.755 0.502 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.369 -1.910 -0.253 1.00 0.00 C ATOM 0 H PHE A 22 -3.630 -5.097 -3.710 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.580 -4.648 -0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.230 -2.375 -2.980 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.967 -2.255 -1.394 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.761 -2.961 -3.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.642 -1.911 0.540 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.436 -2.469 -2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.447 -1.416 1.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.596 -1.691 0.179 1.00 0.00 H new ATOM 275 N SER A 23 -6.912 -4.674 -1.860 1.00 0.00 N ATOM 276 CA SER A 23 -8.259 -4.897 -2.373 1.00 0.00 C ATOM 277 C SER A 23 -8.663 -3.788 -3.339 1.00 0.00 C ATOM 278 O SER A 23 -9.201 -4.053 -4.414 1.00 0.00 O ATOM 279 CB SER A 23 -9.260 -4.973 -1.219 1.00 0.00 C ATOM 280 OG SER A 23 -10.579 -5.170 -1.699 1.00 0.00 O ATOM 0 H SER A 23 -6.842 -4.679 -0.842 1.00 0.00 H new ATOM 0 HA SER A 23 -8.264 -5.844 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.987 -5.790 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.216 -4.054 -0.634 1.00 0.00 H new ATOM 0 HG SER A 23 -11.199 -5.217 -0.942 1.00 0.00 H new ATOM 286 N GLN A 24 -8.400 -2.545 -2.947 1.00 0.00 N ATOM 287 CA GLN A 24 -8.737 -1.395 -3.778 1.00 0.00 C ATOM 288 C GLN A 24 -7.497 -0.562 -4.084 1.00 0.00 C ATOM 289 O GLN A 24 -6.649 -0.350 -3.216 1.00 0.00 O ATOM 290 CB GLN A 24 -9.790 -0.529 -3.084 1.00 0.00 C ATOM 291 CG GLN A 24 -9.291 0.129 -1.808 1.00 0.00 C ATOM 292 CD GLN A 24 -10.375 0.910 -1.091 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.054 2.134 -0.687 1.00 0.00 O flip ATOM 294 NE2 GLN A 24 -11.488 0.420 -0.904 1.00 0.00 N flip ATOM 0 H GLN A 24 -7.955 -2.309 -2.060 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.144 -1.765 -4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.125 0.245 -3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.658 -1.145 -2.850 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.897 -0.636 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.465 0.798 -2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.691 -0.524 -1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.208 0.958 -0.421 1.00 0.00 H new ATOM 303 N LYS A 25 -7.396 -0.092 -5.322 1.00 0.00 N ATOM 304 CA LYS A 25 -6.260 0.719 -5.743 1.00 0.00 C ATOM 305 C LYS A 25 -6.110 1.949 -4.854 1.00 0.00 C ATOM 306 O LYS A 25 -5.004 2.296 -4.440 1.00 0.00 O ATOM 307 CB LYS A 25 -6.427 1.149 -7.203 1.00 0.00 C ATOM 308 CG LYS A 25 -5.450 2.228 -7.635 1.00 0.00 C ATOM 309 CD LYS A 25 -5.728 2.697 -9.053 1.00 0.00 C ATOM 310 CE LYS A 25 -5.187 1.716 -10.081 1.00 0.00 C ATOM 311 NZ LYS A 25 -6.194 0.679 -10.441 1.00 0.00 N ATOM 0 H LYS A 25 -8.088 -0.259 -6.052 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.359 0.113 -5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.301 0.278 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.444 1.511 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.516 3.074 -6.951 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.432 1.845 -7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.802 2.817 -9.193 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.275 3.676 -9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.887 2.258 -10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.293 1.233 -9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.777 -0.266 -10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.025 0.772 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.484 0.806 -11.432 1.00 0.00 H new ATOM 325 N SER A 26 -7.230 2.603 -4.562 1.00 0.00 N ATOM 326 CA SER A 26 -7.222 3.796 -3.723 1.00 0.00 C ATOM 327 C SER A 26 -6.180 3.674 -2.616 1.00 0.00 C ATOM 328 O SER A 26 -5.491 4.641 -2.288 1.00 0.00 O ATOM 329 CB SER A 26 -8.606 4.026 -3.114 1.00 0.00 C ATOM 330 OG SER A 26 -8.559 5.015 -2.100 1.00 0.00 O ATOM 0 H SER A 26 -8.154 2.327 -4.894 1.00 0.00 H new ATOM 0 HA SER A 26 -6.963 4.649 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.303 4.333 -3.894 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.984 3.092 -2.698 1.00 0.00 H new ATOM 0 HG SER A 26 -9.456 5.145 -1.728 1.00 0.00 H new ATOM 336 N ILE A 27 -6.071 2.480 -2.044 1.00 0.00 N ATOM 337 CA ILE A 27 -5.113 2.231 -0.974 1.00 0.00 C ATOM 338 C ILE A 27 -3.705 2.042 -1.529 1.00 0.00 C ATOM 339 O ILE A 27 -2.781 2.773 -1.171 1.00 0.00 O ATOM 340 CB ILE A 27 -5.498 0.987 -0.151 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.918 1.135 0.402 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.504 0.771 0.980 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.474 -0.144 0.988 1.00 0.00 C ATOM 0 H ILE A 27 -6.634 1.670 -2.303 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.131 3.107 -0.325 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.470 0.115 -0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.921 1.909 1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.577 1.476 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.790 -0.112 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.506 0.627 0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.502 1.643 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.483 0.035 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.503 -0.915 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.838 -0.475 1.809 1.00 0.00 H new ATOM 355 N LEU A 28 -3.549 1.058 -2.408 1.00 0.00 N ATOM 356 CA LEU A 28 -2.254 0.774 -3.016 1.00 0.00 C ATOM 357 C LEU A 28 -1.573 2.059 -3.475 1.00 0.00 C ATOM 358 O LEU A 28 -0.405 2.298 -3.169 1.00 0.00 O ATOM 359 CB LEU A 28 -2.423 -0.178 -4.202 1.00 0.00 C ATOM 360 CG LEU A 28 -1.260 -0.227 -5.194 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.052 -0.906 -4.568 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.677 -0.947 -6.469 1.00 0.00 C ATOM 0 H LEU A 28 -4.303 0.444 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.624 0.300 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.587 -1.184 -3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.325 0.105 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.984 0.796 -5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.765 -0.931 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.261 -0.350 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.315 -1.924 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.837 -0.973 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.980 -1.966 -6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.512 -0.419 -6.929 1.00 0.00 H new ATOM 374 N SER A 29 -2.313 2.886 -4.208 1.00 0.00 N ATOM 375 CA SER A 29 -1.780 4.147 -4.709 1.00 0.00 C ATOM 376 C SER A 29 -0.874 4.805 -3.673 1.00 0.00 C ATOM 377 O SER A 29 0.303 5.052 -3.930 1.00 0.00 O ATOM 378 CB SER A 29 -2.922 5.095 -5.080 1.00 0.00 C ATOM 379 OG SER A 29 -2.440 6.407 -5.315 1.00 0.00 O ATOM 0 H SER A 29 -3.283 2.705 -4.468 1.00 0.00 H new ATOM 0 HA SER A 29 -1.189 3.935 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.430 4.726 -5.971 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.659 5.113 -4.277 1.00 0.00 H new ATOM 0 HG SER A 29 -3.189 6.993 -5.552 1.00 0.00 H new ATOM 385 N ALA A 30 -1.433 5.085 -2.501 1.00 0.00 N ATOM 386 CA ALA A 30 -0.677 5.712 -1.424 1.00 0.00 C ATOM 387 C ALA A 30 0.544 4.877 -1.052 1.00 0.00 C ATOM 388 O ALA A 30 1.655 5.397 -0.942 1.00 0.00 O ATOM 389 CB ALA A 30 -1.565 5.923 -0.207 1.00 0.00 C ATOM 0 H ALA A 30 -2.407 4.888 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.328 6.682 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.986 6.392 0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.402 6.567 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.944 4.961 0.138 1.00 0.00 H new ATOM 395 N HIS A 31 0.330 3.579 -0.858 1.00 0.00 N ATOM 396 CA HIS A 31 1.413 2.672 -0.497 1.00 0.00 C ATOM 397 C HIS A 31 2.570 2.786 -1.486 1.00 0.00 C ATOM 398 O HIS A 31 3.721 2.526 -1.140 1.00 0.00 O ATOM 399 CB HIS A 31 0.905 1.230 -0.454 1.00 0.00 C ATOM 400 CG HIS A 31 2.001 0.209 -0.430 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.633 -0.190 0.729 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.576 -0.496 -1.432 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.550 -1.095 0.438 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.536 -1.299 -0.867 1.00 0.00 N ATOM 0 H HIS A 31 -0.583 3.133 -0.945 1.00 0.00 H new ATOM 0 HA HIS A 31 1.774 2.953 0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.279 1.100 0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.272 1.051 -1.323 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.425 0.159 1.665 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.326 -0.438 -2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.201 -1.585 1.147 1.00 0.00 H new ATOM 412 N GLN A 32 2.253 3.177 -2.716 1.00 0.00 N ATOM 413 CA GLN A 32 3.267 3.324 -3.755 1.00 0.00 C ATOM 414 C GLN A 32 4.004 4.651 -3.612 1.00 0.00 C ATOM 415 O GLN A 32 5.187 4.753 -3.934 1.00 0.00 O ATOM 416 CB GLN A 32 2.625 3.230 -5.140 1.00 0.00 C ATOM 417 CG GLN A 32 2.376 1.802 -5.599 1.00 0.00 C ATOM 418 CD GLN A 32 2.185 1.696 -7.099 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.982 1.324 -7.519 1.00 0.00 O flip ATOM 420 NE2 GLN A 32 3.110 1.947 -7.873 1.00 0.00 N flip ATOM 0 H GLN A 32 1.304 3.398 -3.018 1.00 0.00 H new ATOM 0 HA GLN A 32 3.988 2.515 -3.641 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.678 3.770 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.269 3.729 -5.864 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.216 1.176 -5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.492 1.412 -5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.019 2.230 -7.507 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.967 1.872 -8.880 1.00 0.00 H new ATOM 429 N ARG A 33 3.296 5.666 -3.127 1.00 0.00 N ATOM 430 CA ARG A 33 3.883 6.988 -2.943 1.00 0.00 C ATOM 431 C ARG A 33 5.263 6.886 -2.300 1.00 0.00 C ATOM 432 O ARG A 33 6.227 7.488 -2.773 1.00 0.00 O ATOM 433 CB ARG A 33 2.969 7.859 -2.078 1.00 0.00 C ATOM 434 CG ARG A 33 1.614 8.135 -2.710 1.00 0.00 C ATOM 435 CD ARG A 33 1.649 9.382 -3.580 1.00 0.00 C ATOM 436 NE ARG A 33 0.652 9.333 -4.646 1.00 0.00 N ATOM 437 CZ ARG A 33 0.754 10.017 -5.780 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.804 10.798 -5.995 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.195 9.921 -6.702 1.00 0.00 N ATOM 0 H ARG A 33 2.315 5.598 -2.854 1.00 0.00 H new ATOM 0 HA ARG A 33 3.992 7.449 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.819 7.369 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.467 8.808 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.311 7.278 -3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.864 8.256 -1.928 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.474 10.262 -2.960 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.642 9.492 -4.017 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.168 8.741 -4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.536 10.875 -5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.880 11.322 -6.867 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.004 9.321 -6.540 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.115 10.447 -7.572 1.00 0.00 H new ATOM 453 N THR A 34 5.351 6.118 -1.218 1.00 0.00 N ATOM 454 CA THR A 34 6.611 5.938 -0.510 1.00 0.00 C ATOM 455 C THR A 34 7.625 5.192 -1.371 1.00 0.00 C ATOM 456 O THR A 34 8.832 5.406 -1.253 1.00 0.00 O ATOM 457 CB THR A 34 6.410 5.167 0.809 1.00 0.00 C ATOM 458 OG1 THR A 34 7.640 5.113 1.538 1.00 0.00 O ATOM 459 CG2 THR A 34 5.912 3.755 0.539 1.00 0.00 C ATOM 0 H THR A 34 4.564 5.611 -0.814 1.00 0.00 H new ATOM 0 HA THR A 34 6.992 6.935 -0.286 1.00 0.00 H new ATOM 0 HB THR A 34 5.661 5.693 1.401 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.503 4.623 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.777 3.230 1.485 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.960 3.800 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.641 3.222 -0.071 1.00 0.00 H new ATOM 467 N HIS A 35 7.127 4.316 -2.238 1.00 0.00 N ATOM 468 CA HIS A 35 7.989 3.540 -3.121 1.00 0.00 C ATOM 469 C HIS A 35 8.637 4.435 -4.173 1.00 0.00 C ATOM 470 O HIS A 35 9.854 4.409 -4.363 1.00 0.00 O ATOM 471 CB HIS A 35 7.190 2.429 -3.802 1.00 0.00 C ATOM 472 CG HIS A 35 7.010 1.211 -2.949 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.067 0.495 -2.427 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.888 0.583 -2.527 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.602 -0.520 -1.721 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.282 -0.489 -1.766 1.00 0.00 N ATOM 0 H HIS A 35 6.131 4.126 -2.348 1.00 0.00 H new ATOM 0 HA HIS A 35 8.777 3.092 -2.516 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.210 2.816 -4.080 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.694 2.144 -4.726 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.053 0.715 -2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.871 0.872 -2.748 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.199 -1.251 -1.196 1.00 0.00 H new ATOM 484 N THR A 36 7.816 5.227 -4.856 1.00 0.00 N ATOM 485 CA THR A 36 8.309 6.129 -5.889 1.00 0.00 C ATOM 486 C THR A 36 8.946 7.371 -5.278 1.00 0.00 C ATOM 487 O THR A 36 8.338 8.049 -4.450 1.00 0.00 O ATOM 488 CB THR A 36 7.178 6.562 -6.842 1.00 0.00 C ATOM 489 OG1 THR A 36 7.713 7.350 -7.911 1.00 0.00 O ATOM 490 CG2 THR A 36 6.119 7.360 -6.098 1.00 0.00 C ATOM 0 H THR A 36 6.807 5.262 -4.712 1.00 0.00 H new ATOM 0 HA THR A 36 9.062 5.580 -6.455 1.00 0.00 H new ATOM 0 HB THR A 36 6.713 5.664 -7.250 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.988 7.620 -8.513 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.331 7.654 -6.791 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.693 6.747 -5.304 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.573 8.251 -5.665 1.00 0.00 H new ATOM 498 N GLY A 37 10.175 7.666 -5.691 1.00 0.00 N ATOM 499 CA GLY A 37 10.873 8.827 -5.173 1.00 0.00 C ATOM 500 C GLY A 37 10.357 10.125 -5.762 1.00 0.00 C ATOM 501 O GLY A 37 11.096 10.848 -6.430 1.00 0.00 O ATOM 0 H GLY A 37 10.699 7.121 -6.375 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.767 8.857 -4.089 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.938 8.732 -5.387 1.00 0.00 H new ATOM 505 N GLU A 38 9.084 10.419 -5.517 1.00 0.00 N ATOM 506 CA GLU A 38 8.469 11.638 -6.031 1.00 0.00 C ATOM 507 C GLU A 38 8.069 12.568 -4.890 1.00 0.00 C ATOM 508 O GLU A 38 6.936 12.527 -4.407 1.00 0.00 O ATOM 509 CB GLU A 38 7.243 11.298 -6.881 1.00 0.00 C ATOM 510 CG GLU A 38 6.849 12.401 -7.848 1.00 0.00 C ATOM 511 CD GLU A 38 7.630 12.344 -9.147 1.00 0.00 C ATOM 512 OE1 GLU A 38 8.877 12.355 -9.091 1.00 0.00 O ATOM 513 OE2 GLU A 38 6.992 12.289 -10.220 1.00 0.00 O ATOM 0 H GLU A 38 8.459 9.831 -4.966 1.00 0.00 H new ATOM 0 HA GLU A 38 9.203 12.150 -6.654 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.443 10.387 -7.444 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.401 11.087 -6.222 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.784 12.325 -8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.010 13.369 -7.374 1.00 0.00 H new ATOM 520 N LYS A 39 9.006 13.407 -4.461 1.00 0.00 N ATOM 521 CA LYS A 39 8.753 14.349 -3.378 1.00 0.00 C ATOM 522 C LYS A 39 9.518 15.650 -3.598 1.00 0.00 C ATOM 523 O LYS A 39 10.643 15.660 -4.099 1.00 0.00 O ATOM 524 CB LYS A 39 9.150 13.732 -2.035 1.00 0.00 C ATOM 525 CG LYS A 39 8.101 12.796 -1.461 1.00 0.00 C ATOM 526 CD LYS A 39 7.007 13.562 -0.735 1.00 0.00 C ATOM 527 CE LYS A 39 5.832 12.661 -0.389 1.00 0.00 C ATOM 528 NZ LYS A 39 6.111 11.819 0.807 1.00 0.00 N ATOM 0 H LYS A 39 9.949 13.453 -4.848 1.00 0.00 H new ATOM 0 HA LYS A 39 7.686 14.573 -3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.084 13.185 -2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.341 14.532 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.661 12.205 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.574 12.096 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.412 14.000 0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.663 14.387 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.948 13.272 -0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.604 12.019 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.286 11.219 1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.939 11.217 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.303 12.431 1.625 1.00 0.00 H new ATOM 542 N PRO A 40 8.897 16.775 -3.214 1.00 0.00 N ATOM 543 CA PRO A 40 9.503 18.102 -3.358 1.00 0.00 C ATOM 544 C PRO A 40 10.677 18.310 -2.407 1.00 0.00 C ATOM 545 O PRO A 40 10.488 18.549 -1.215 1.00 0.00 O ATOM 546 CB PRO A 40 8.357 19.055 -3.008 1.00 0.00 C ATOM 547 CG PRO A 40 7.458 18.259 -2.126 1.00 0.00 C ATOM 548 CD PRO A 40 7.556 16.839 -2.609 1.00 0.00 C ATOM 0 HA PRO A 40 9.915 18.256 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.724 19.946 -2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.835 19.393 -3.904 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.764 18.338 -1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.432 18.622 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.451 16.128 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.776 16.607 -3.335 1.00 0.00 H new ATOM 556 N SER A 41 11.890 18.217 -2.943 1.00 0.00 N ATOM 557 CA SER A 41 13.095 18.392 -2.141 1.00 0.00 C ATOM 558 C SER A 41 13.963 19.514 -2.702 1.00 0.00 C ATOM 559 O SER A 41 14.326 20.448 -1.988 1.00 0.00 O ATOM 560 CB SER A 41 13.895 17.088 -2.095 1.00 0.00 C ATOM 561 OG SER A 41 13.113 16.028 -1.573 1.00 0.00 O ATOM 0 H SER A 41 12.064 18.022 -3.929 1.00 0.00 H new ATOM 0 HA SER A 41 12.793 18.662 -1.129 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.237 16.832 -3.098 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.784 17.225 -1.480 1.00 0.00 H new ATOM 0 HG SER A 41 13.646 15.206 -1.556 1.00 0.00 H new ATOM 567 N GLY A 42 14.291 19.415 -3.986 1.00 0.00 N ATOM 568 CA GLY A 42 15.114 20.428 -4.622 1.00 0.00 C ATOM 569 C GLY A 42 15.250 20.210 -6.116 1.00 0.00 C ATOM 570 O GLY A 42 14.535 19.407 -6.716 1.00 0.00 O ATOM 0 H GLY A 42 14.002 18.652 -4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.681 21.411 -4.439 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.104 20.426 -4.166 1.00 0.00 H new ATOM 574 N PRO A 43 16.185 20.940 -6.742 1.00 0.00 N ATOM 575 CA PRO A 43 16.434 20.841 -8.183 1.00 0.00 C ATOM 576 C PRO A 43 17.072 19.512 -8.571 1.00 0.00 C ATOM 577 O PRO A 43 18.289 19.349 -8.491 1.00 0.00 O ATOM 578 CB PRO A 43 17.399 21.997 -8.456 1.00 0.00 C ATOM 579 CG PRO A 43 18.086 22.234 -7.156 1.00 0.00 C ATOM 580 CD PRO A 43 17.073 21.918 -6.090 1.00 0.00 C ATOM 0 HA PRO A 43 15.511 20.892 -8.761 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.112 21.740 -9.239 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.866 22.887 -8.790 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.967 21.599 -7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.427 23.266 -7.077 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.544 21.502 -5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.528 22.809 -5.776 1.00 0.00 H new ATOM 588 N SER A 44 16.241 18.563 -8.993 1.00 0.00 N ATOM 589 CA SER A 44 16.724 17.246 -9.391 1.00 0.00 C ATOM 590 C SER A 44 16.085 16.807 -10.705 1.00 0.00 C ATOM 591 O SER A 44 14.994 16.238 -10.718 1.00 0.00 O ATOM 592 CB SER A 44 16.425 16.218 -8.297 1.00 0.00 C ATOM 593 OG SER A 44 15.029 16.064 -8.110 1.00 0.00 O ATOM 0 H SER A 44 15.231 18.682 -9.068 1.00 0.00 H new ATOM 0 HA SER A 44 17.803 17.310 -9.535 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.867 15.258 -8.565 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.888 16.533 -7.362 1.00 0.00 H new ATOM 0 HG SER A 44 14.584 16.031 -8.982 1.00 0.00 H new ATOM 599 N SER A 45 16.774 17.077 -11.809 1.00 0.00 N ATOM 600 CA SER A 45 16.274 16.714 -13.130 1.00 0.00 C ATOM 601 C SER A 45 15.836 15.253 -13.163 1.00 0.00 C ATOM 602 O SER A 45 16.590 14.358 -12.782 1.00 0.00 O ATOM 603 CB SER A 45 17.348 16.960 -14.191 1.00 0.00 C ATOM 604 OG SER A 45 17.428 18.335 -14.526 1.00 0.00 O ATOM 0 H SER A 45 17.680 17.546 -11.815 1.00 0.00 H new ATOM 0 HA SER A 45 15.408 17.340 -13.348 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.314 16.616 -13.822 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.122 16.377 -15.084 1.00 0.00 H new ATOM 0 HG SER A 45 18.123 18.466 -15.205 1.00 0.00 H new ATOM 610 N GLY A 46 14.610 15.019 -13.621 1.00 0.00 N ATOM 611 CA GLY A 46 14.092 13.665 -13.695 1.00 0.00 C ATOM 612 C GLY A 46 14.740 12.856 -14.801 1.00 0.00 C ATOM 613 O GLY A 46 14.285 11.747 -15.077 1.00 0.00 O ATOM 0 H GLY A 46 13.966 15.742 -13.942 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.254 13.165 -12.740 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.015 13.700 -13.858 1.00 0.00 H new TER 617 GLY A 46 HETATM 618 ZN ZN A 181 4.857 -1.716 -2.383 1.00 0.00 ZN